GENERAL INFO

Title: /137 137_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476979
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H7BN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -290.660908290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2134 -0.0000 -0.0531 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2115 -34.1860 -45.0883 0.0003 -0.0446 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -290.660908290 Eh
Zero-point correction 0.110300 Eh
Thermal correction to Energy 0.116535 Eh
Thermal correction to Enthalpy 0.117479 Eh
Thermal correction to Gibbs Free Energy 0.079759 Eh
Sum of electronic and zero-point Energies -290.550608 Eh
Sum of electronic and thermal Energies -290.544374 Eh
Sum of electronic and thermal Enthalpies -290.543430 Eh
Sum of electronic and thermal Free Energies -290.581150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2134 -0.0000 -0.0531 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2115 -34.1860 -45.0883 0.0003 -0.0446 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -290.978366554 Eh

Energy Value Units
HF -290.9783666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 0.0000 -0.0829 4.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9307 -34.0611 -45.5094 0.0002 0.0739 0.0001

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