GENERAL INFO

Title: 000087502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -741.066915800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 1.1972 -0.3528 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1658 -120.6029 -110.3814 20.1721 3.4329 0.2794

JOB |

Energies

Energy Value Units
SCF Done: -741.066931977 Eh
Zero-point correction 0.214702 Eh
Thermal correction to Energy 0.230623 Eh
Thermal correction to Enthalpy 0.231567 Eh
Thermal correction to Gibbs Free Energy 0.167090 Eh
Sum of electronic and zero-point Energies -740.852230 Eh
Sum of electronic and thermal Energies -740.836309 Eh
Sum of electronic and thermal Enthalpies -740.835365 Eh
Sum of electronic and thermal Free Energies -740.899842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7578 1.2455 -0.5015 1.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6604 -116.9690 -110.6603 23.6006 0.3585 0.5057

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