GENERAL INFO

Title: /113 113_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476457
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H9BN3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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: -346.538268636 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6692 -2.6083 0.0004 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8976 -58.6293 -50.1741 4.0663 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -346.538268636 Eh
Zero-point correction 0.138828 Eh
Thermal correction to Energy 0.147293 Eh
Thermal correction to Enthalpy 0.148238 Eh
Thermal correction to Gibbs Free Energy 0.105306 Eh
Sum of electronic and zero-point Energies -346.399440 Eh
Sum of electronic and thermal Energies -346.390975 Eh
Sum of electronic and thermal Enthalpies -346.390031 Eh
Sum of electronic and thermal Free Energies -346.432962 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6692 -2.6083 0.0004 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8976 -58.6293 -50.1741 4.0663 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -346.914801773 Eh

Energy Value Units
HF -346.9148018 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6782 -2.5781 0.0004 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3778 -58.9311 -50.6356 4.1907 -0.0002 0.0011

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