GENERAL INFO

Title: /62 62_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475318
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H11BIN
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: -726.609232568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0301 -0.0000 -0.0763 7.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9005 -84.1565 -93.5668 -0.0000 -5.2835 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -726.609232568 Eh
Zero-point correction 0.188403 Eh
Thermal correction to Energy 0.198266 Eh
Thermal correction to Enthalpy 0.199210 Eh
Thermal correction to Gibbs Free Energy 0.151779 Eh
Sum of electronic and zero-point Energies -726.420829 Eh
Sum of electronic and thermal Energies -726.410967 Eh
Sum of electronic and thermal Enthalpies -726.410023 Eh
Sum of electronic and thermal Free Energies -726.457453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0301 -0.0000 -0.0763 7.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9005 -84.1565 -93.5668 -0.0000 -5.2835 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -727.067953641 Eh

Energy Value Units
HF -727.0679536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0189 -0.0000 0.1273 7.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6959 -84.5295 -94.0114 -0.0000 -5.6234 0.0000

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