GENERAL INFO

Title: 000097068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 O 1
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: -476.837293483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 2.4604 0.0055 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8505 -70.0923 -85.7694 5.9221 0.0316 0.1728

JOB |

Energies

Energy Value Units
SCF Done: -476.837295919 Eh
Zero-point correction 0.202580 Eh
Thermal correction to Energy 0.215303 Eh
Thermal correction to Enthalpy 0.216247 Eh
Thermal correction to Gibbs Free Energy 0.163709 Eh
Sum of electronic and zero-point Energies -476.634716 Eh
Sum of electronic and thermal Energies -476.621993 Eh
Sum of electronic and thermal Enthalpies -476.621049 Eh
Sum of electronic and thermal Free Energies -476.673587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8419 2.0784 -0.0007 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5832 -67.5121 -85.7712 -0.7556 0.0012 -0.0030

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