GENERAL INFO

Title: 000070986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46621
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: -476.832351240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4150 -0.0224 -0.0295 1.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2880 -77.3955 -84.6835 5.6949 -1.0043 -0.9682

JOB |

Energies

Energy Value Units
SCF Done: -476.832413757 Eh
Zero-point correction 0.205116 Eh
Thermal correction to Energy 0.217564 Eh
Thermal correction to Enthalpy 0.218509 Eh
Thermal correction to Gibbs Free Energy 0.163221 Eh
Sum of electronic and zero-point Energies -476.627298 Eh
Sum of electronic and thermal Energies -476.614849 Eh
Sum of electronic and thermal Enthalpies -476.613905 Eh
Sum of electronic and thermal Free Energies -476.669193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 0.0869 0.0059 1.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1774 -76.7679 -84.8082 4.8117 -0.1209 0.0611

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