GENERAL INFO

Title: 000197994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 1 O 3
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: -511.774288287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8417 -0.6453 -4.1652 4.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8227 -74.1027 -79.9166 -3.3786 1.0932 1.4520

JOB |

Energies

Energy Value Units
SCF Done: -511.774233847 Eh
Zero-point correction 0.170741 Eh
Thermal correction to Energy 0.184127 Eh
Thermal correction to Enthalpy 0.185071 Eh
Thermal correction to Gibbs Free Energy 0.125140 Eh
Sum of electronic and zero-point Energies -511.603493 Eh
Sum of electronic and thermal Energies -511.590107 Eh
Sum of electronic and thermal Enthalpies -511.589163 Eh
Sum of electronic and thermal Free Energies -511.649093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.6481 4.2515 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3571 -70.9101 -79.6260 3.6012 -4.3068 3.9671

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