GENERAL INFO

Title: 000099687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 1 O 2
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: -739.875439878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8546 0.1198 2.8099 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5471 -115.5006 -117.7822 -0.9655 -0.2759 0.2339

JOB |

Energies

Energy Value Units
SCF Done: -739.875430266 Eh
Zero-point correction 0.193035 Eh
Thermal correction to Energy 0.207787 Eh
Thermal correction to Enthalpy 0.208731 Eh
Thermal correction to Gibbs Free Energy 0.148137 Eh
Sum of electronic and zero-point Energies -739.682395 Eh
Sum of electronic and thermal Energies -739.667643 Eh
Sum of electronic and thermal Enthalpies -739.666699 Eh
Sum of electronic and thermal Free Energies -739.727293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 -2.7544 0.1428 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0152 -115.2427 -115.6022 0.4958 0.0315 0.2772

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