GENERAL INFO

Title: 000239415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2O
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: -716.774005572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5606 -2.9769 2.1114 5.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1122 -119.7673 -132.0822 -0.6587 7.3946 -0.2483

JOB |

Energies

Energy Value Units
SCF Done: -716.774011148 Eh
Zero-point correction 0.208509 Eh
Thermal correction to Energy 0.224493 Eh
Thermal correction to Enthalpy 0.225437 Eh
Thermal correction to Gibbs Free Energy 0.162137 Eh
Sum of electronic and zero-point Energies -716.565502 Eh
Sum of electronic and thermal Energies -716.549519 Eh
Sum of electronic and thermal Enthalpies -716.548574 Eh
Sum of electronic and thermal Free Energies -716.611875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0089 2.1400 2.1119 5.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0883 -116.4827 -132.0364 7.0342 -5.7968 3.2844

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