GENERAL INFO

Title: 000285827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO
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: -589.803240456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 0.7297 -0.7889 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6214 -98.6082 -96.1580 10.3423 0.6101 -6.7359

JOB |

Energies

Energy Value Units
SCF Done: -589.803242821 Eh
Zero-point correction 0.199549 Eh
Thermal correction to Energy 0.212840 Eh
Thermal correction to Enthalpy 0.213784 Eh
Thermal correction to Gibbs Free Energy 0.156972 Eh
Sum of electronic and zero-point Energies -589.603694 Eh
Sum of electronic and thermal Energies -589.590403 Eh
Sum of electronic and thermal Enthalpies -589.589459 Eh
Sum of electronic and thermal Free Energies -589.646271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5114 -0.1069 1.2232 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6123 -95.9545 -92.5688 -11.9811 -1.3040 3.6800

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