GENERAL INFO

Title: 000088028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Br 1 O 4
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: -624.957350552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7752 1.2851 -0.0001 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4342 -94.8498 -84.2458 2.7169 0.0157 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -624.957327552 Eh
Zero-point correction 0.179350 Eh
Thermal correction to Energy 0.193934 Eh
Thermal correction to Enthalpy 0.194878 Eh
Thermal correction to Gibbs Free Energy 0.135069 Eh
Sum of electronic and zero-point Energies -624.777978 Eh
Sum of electronic and thermal Energies -624.763393 Eh
Sum of electronic and thermal Enthalpies -624.762449 Eh
Sum of electronic and thermal Free Energies -624.822259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6940 -1.3307 0.0003 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5580 -93.7739 -84.2456 0.1643 0.0004 -0.0017

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