GENERAL INFO

Title: 000101346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -510.343244142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6173 2.7483 0.8249 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6773 -78.9425 -82.3226 2.8027 1.1654 1.0553

JOB |

Energies

Energy Value Units
SCF Done: -510.343239098 Eh
Zero-point correction 0.135083 Eh
Thermal correction to Energy 0.146217 Eh
Thermal correction to Enthalpy 0.147161 Eh
Thermal correction to Gibbs Free Energy 0.095437 Eh
Sum of electronic and zero-point Energies -510.208156 Eh
Sum of electronic and thermal Energies -510.197022 Eh
Sum of electronic and thermal Enthalpies -510.196078 Eh
Sum of electronic and thermal Free Energies -510.247803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6539 3.5139 -0.0283 3.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4903 -74.6113 -82.6295 0.7681 0.1101 0.1200

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