GENERAL INFO

Title: 000006655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -320.081391128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 1.4711 -1.2956 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1452 -52.1015 -55.9980 3.4559 -0.3478 -2.5482

JOB |

Energies

Energy Value Units
SCF Done: -320.081386103 Eh
Zero-point correction 0.106421 Eh
Thermal correction to Energy 0.114823 Eh
Thermal correction to Enthalpy 0.115768 Eh
Thermal correction to Gibbs Free Energy 0.071751 Eh
Sum of electronic and zero-point Energies -319.974965 Eh
Sum of electronic and thermal Energies -319.966563 Eh
Sum of electronic and thermal Enthalpies -319.965619 Eh
Sum of electronic and thermal Free Energies -320.009635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5922 -0.2611 -1.5234 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8166 -43.7208 -55.5766 0.5274 3.4752 -1.0677

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