GENERAL INFO

Title: /59 59_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475238
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -330.524888300 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.3685 0.0004 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2904 -56.0501 -52.2437 -0.0000 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -330.524888300 Eh
Zero-point correction 0.150624 Eh
Thermal correction to Energy 0.159030 Eh
Thermal correction to Enthalpy 0.159974 Eh
Thermal correction to Gibbs Free Energy 0.117687 Eh
Sum of electronic and zero-point Energies -330.374265 Eh
Sum of electronic and thermal Energies -330.365859 Eh
Sum of electronic and thermal Enthalpies -330.364914 Eh
Sum of electronic and thermal Free Energies -330.407201 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.3685 0.0004 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2904 -56.0501 -52.2437 -0.0000 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -330.880117191 Eh

Energy Value Units
HF -330.8801172 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.3060 0.0004 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8970 -56.3588 -52.7854 -0.0000 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -330.600498292 Eh

Energy Value Units
HF -330.6004983 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.3916 0.0005 4.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8770 -56.6013 -52.9442 -0.0000 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -330.840223585 Eh

Energy Value Units
HF -330.8402236 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -4.2309 0.0005 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1910 -56.3822 -53.4251 -0.0000 0.0007 0.0001

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