GENERAL INFO

Title: /27 27_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474472
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H10BIN4
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: -1042.33735002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6693 0.0891 6.8266 6.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5078 -118.3284 -125.8651 0.0582 15.8966 -0.1141

JOB |

Energies

Energy Value Units
SCF Done: -1042.33735002 Eh
Zero-point correction 0.219751 Eh
Thermal correction to Energy 0.234432 Eh
Thermal correction to Enthalpy 0.235376 Eh
Thermal correction to Gibbs Free Energy 0.175020 Eh
Sum of electronic and zero-point Energies -1042.117599 Eh
Sum of electronic and thermal Energies -1042.102918 Eh
Sum of electronic and thermal Enthalpies -1042.101974 Eh
Sum of electronic and thermal Free Energies -1042.162330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6693 0.0891 6.8266 6.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5078 -118.3283 -125.8651 0.0582 15.8966 -0.1141

JOB |

Energies

Energy Value Units
SCF Done: -1043.13654414 Eh

Energy Value Units
HF -1043.1365441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4383 0.0907 6.8053 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0078 -118.7477 -127.1703 0.0697 16.2957 -0.1214

Report data Creative Commons License
This HTML file Creative Commons License