GENERAL INFO

Title: 000097595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -436.604956935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 2.5202 0.8306 2.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6862 -72.1693 -72.5562 0.7367 2.1930 3.0456

JOB |

Energies

Energy Value Units
SCF Done: -436.604933007 Eh
Zero-point correction 0.167781 Eh
Thermal correction to Energy 0.179277 Eh
Thermal correction to Enthalpy 0.180221 Eh
Thermal correction to Gibbs Free Energy 0.128167 Eh
Sum of electronic and zero-point Energies -436.437152 Eh
Sum of electronic and thermal Energies -436.425656 Eh
Sum of electronic and thermal Enthalpies -436.424712 Eh
Sum of electronic and thermal Free Energies -436.476766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2540 1.5967 -1.9346 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1718 -67.4383 -74.8316 3.3819 1.0721 -2.8276

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