GENERAL INFO

Title: 000047350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -244.888434488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1773 1.6031 0.0094 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9004 -49.1878 -44.6163 4.7698 -0.1369 -0.6248

JOB |

Energies

Energy Value Units
SCF Done: -244.888403798 Eh
Zero-point correction 0.101030 Eh
Thermal correction to Energy 0.108500 Eh
Thermal correction to Enthalpy 0.109444 Eh
Thermal correction to Gibbs Free Energy 0.067835 Eh
Sum of electronic and zero-point Energies -244.787374 Eh
Sum of electronic and thermal Energies -244.779904 Eh
Sum of electronic and thermal Enthalpies -244.778960 Eh
Sum of electronic and thermal Free Energies -244.820569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 -1.6901 0.1466 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4555 -48.6440 -44.6088 -6.4898 1.1433 0.1111

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