GENERAL INFO

Title: 000027144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -473.263643378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7732 -1.2407 0.0000 3.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5332 -68.9748 -84.1833 -10.0129 -0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -473.263629853 Eh
Zero-point correction 0.138192 Eh
Thermal correction to Energy 0.147974 Eh
Thermal correction to Enthalpy 0.148919 Eh
Thermal correction to Gibbs Free Energy 0.102020 Eh
Sum of electronic and zero-point Energies -473.125438 Eh
Sum of electronic and thermal Energies -473.115655 Eh
Sum of electronic and thermal Enthalpies -473.114711 Eh
Sum of electronic and thermal Free Energies -473.161610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6820 -1.4277 0.0000 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1925 -67.8639 -84.1823 10.7059 0.0001 -0.0011

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