GENERAL INFO

Title: /58 58_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475217
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BNO2
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: -502.959570192 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6095 0.0000 0.0001 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3594 -60.5107 -67.8425 0.0000 -0.0001 1.3919

JOB |

Energies

Energy Value Units
SCF Done: -502.959570192 Eh
Zero-point correction 0.180943 Eh
Thermal correction to Energy 0.192353 Eh
Thermal correction to Enthalpy 0.193297 Eh
Thermal correction to Gibbs Free Energy 0.142556 Eh
Sum of electronic and zero-point Energies -502.778627 Eh
Sum of electronic and thermal Energies -502.767218 Eh
Sum of electronic and thermal Enthalpies -502.766273 Eh
Sum of electronic and thermal Free Energies -502.817014 Eh

Spin

S^2

S**2 before annihilation = 0.7832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6095 0.0000 0.0001 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3594 -60.5107 -67.8425 0.0000 -0.0001 1.3919

JOB |

Energies

Energy Value Units
SCF Done: -503.513122136 Eh

Energy Value Units
HF -503.5131221 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3479 0.0000 0.0001 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4655 -60.8492 -68.5599 -0.0000 -0.0001 1.2567

JOB |

Energies

Energy Value Units
SCF Done: -503.106326380 Eh

Energy Value Units
HF -503.1063264 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1791 0.0000 0.0001 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6224 -60.9212 -68.6668 -0.0000 -0.0001 1.2045

JOB |

Energies

Energy Value Units
SCF Done: -503.473471497 Eh

Energy Value Units
HF -503.4734715 Eh

Spin

S^2

S**2 before annihilation = 0.7684

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3673 0.0000 0.0001 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9561 -61.2374 -69.2381 -0.0000 -0.0001 1.2778

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