GENERAL INFO

Title: /22 22_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474361
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H11BIN3
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: -1064.37164936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 0.0000 -6.0081 6.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7743 -125.9742 -138.4439 0.0000 10.3375 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1064.37164936 Eh
Zero-point correction 0.236726 Eh
Thermal correction to Energy 0.251911 Eh
Thermal correction to Enthalpy 0.252855 Eh
Thermal correction to Gibbs Free Energy 0.192360 Eh
Sum of electronic and zero-point Energies -1064.134923 Eh
Sum of electronic and thermal Energies -1064.119738 Eh
Sum of electronic and thermal Enthalpies -1064.118794 Eh
Sum of electronic and thermal Free Energies -1064.179290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 0.0000 -6.0081 6.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7743 -125.9742 -138.4439 0.0000 10.3375 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1065.18922358 Eh

Energy Value Units
HF -1065.1892236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9547 0.0000 -6.0976 6.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7981 -126.1395 -139.7968 0.0000 10.7975 0.0000

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