GENERAL INFO

Title: 000272620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19BrO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -670.668048879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4917 2.5157 2.7825 4.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6783 -108.6576 -117.5668 2.2833 -3.1526 -4.4851

JOB |

Energies

Energy Value Units
SCF Done: -670.668053526 Eh
Zero-point correction 0.300619 Eh
Thermal correction to Energy 0.317606 Eh
Thermal correction to Enthalpy 0.318550 Eh
Thermal correction to Gibbs Free Energy 0.253776 Eh
Sum of electronic and zero-point Energies -670.367435 Eh
Sum of electronic and thermal Energies -670.350448 Eh
Sum of electronic and thermal Enthalpies -670.349503 Eh
Sum of electronic and thermal Free Energies -670.414277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0955 -3.4502 0.0422 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6327 -113.5344 -108.3634 0.9976 4.1131 -3.2535

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