GENERAL INFO

Title: /47 47_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474951
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN2
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: -561.978615910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8974 -2.5019 2.8216 7.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1364 -77.6697 -88.2104 -4.7310 -3.6212 2.8999

JOB |

Energies

Energy Value Units
SCF Done: -561.978615910 Eh
Zero-point correction 0.245172 Eh
Thermal correction to Energy 0.258222 Eh
Thermal correction to Enthalpy 0.259166 Eh
Thermal correction to Gibbs Free Energy 0.204260 Eh
Sum of electronic and zero-point Energies -561.733444 Eh
Sum of electronic and thermal Energies -561.720394 Eh
Sum of electronic and thermal Enthalpies -561.719450 Eh
Sum of electronic and thermal Free Energies -561.774356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8974 -2.5019 2.8216 7.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1364 -77.6697 -88.2104 -4.7310 -3.6212 2.8999

JOB |

Energies

Energy Value Units
SCF Done: -562.576291972 Eh

Energy Value Units
HF -562.576292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7792 -2.4079 2.7504 6.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7166 -78.5231 -88.5896 -4.6330 -3.7134 2.9036

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