GENERAL INFO

Title: 000200427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -282.884928431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 1.2913 0.8548 1.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5887 -50.1714 -50.9974 -1.5090 -3.0014 -2.9604

JOB |

Energies

Energy Value Units
SCF Done: -282.884929427 Eh
Zero-point correction 0.104978 Eh
Thermal correction to Energy 0.113940 Eh
Thermal correction to Enthalpy 0.114884 Eh
Thermal correction to Gibbs Free Energy 0.070298 Eh
Sum of electronic and zero-point Energies -282.779951 Eh
Sum of electronic and thermal Energies -282.770990 Eh
Sum of electronic and thermal Enthalpies -282.770045 Eh
Sum of electronic and thermal Free Energies -282.814631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 -1.2706 -0.8856 1.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9484 -50.0696 -51.2178 2.8211 4.0022 -2.9729

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