GENERAL INFO

Title: /102 102_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476217
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BIN2
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: -781.878308558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8672 -0.0004 0.0370 7.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9306 -82.5672 -103.9140 0.0097 -1.2774 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -781.878308558 Eh
Zero-point correction 0.201939 Eh
Thermal correction to Energy 0.214505 Eh
Thermal correction to Enthalpy 0.215449 Eh
Thermal correction to Gibbs Free Energy 0.160342 Eh
Sum of electronic and zero-point Energies -781.676369 Eh
Sum of electronic and thermal Energies -781.663803 Eh
Sum of electronic and thermal Enthalpies -781.662859 Eh
Sum of electronic and thermal Free Energies -781.717967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8672 -0.0004 0.0370 7.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9306 -82.5672 -103.9140 0.0097 -1.2774 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -782.400376542 Eh

Energy Value Units
HF -782.4003765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7034 -0.0002 0.1947 7.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4446 -83.2667 -104.4509 0.0090 -1.6662 -0.0112

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