GENERAL INFO

Title: 000187424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -932.571001002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3246 -1.3421 -0.1599 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9891 -123.6719 -149.7765 -2.8397 2.1751 1.5010

JOB |

Energies

Energy Value Units
SCF Done: -932.570975044 Eh
Zero-point correction 0.269726 Eh
Thermal correction to Energy 0.287591 Eh
Thermal correction to Enthalpy 0.288535 Eh
Thermal correction to Gibbs Free Energy 0.223747 Eh
Sum of electronic and zero-point Energies -932.301249 Eh
Sum of electronic and thermal Energies -932.283384 Eh
Sum of electronic and thermal Enthalpies -932.282440 Eh
Sum of electronic and thermal Free Energies -932.347228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4752 0.6794 0.1892 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8476 -122.6529 -149.7650 -2.4563 -2.4699 0.9215

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