GENERAL INFO

Title: 000278652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrO
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: -516.084173057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9100 0.0000 1.4360 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3912 -78.7701 -89.8455 -0.0001 -5.6517 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -516.084174877 Eh
Zero-point correction 0.229135 Eh
Thermal correction to Energy 0.244392 Eh
Thermal correction to Enthalpy 0.245336 Eh
Thermal correction to Gibbs Free Energy 0.186873 Eh
Sum of electronic and zero-point Energies -515.855040 Eh
Sum of electronic and thermal Energies -515.839783 Eh
Sum of electronic and thermal Enthalpies -515.838839 Eh
Sum of electronic and thermal Free Energies -515.897302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8876 0.0000 1.4655 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8178 -78.7703 -89.8590 0.0000 6.6015 0.0000

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