GENERAL INFO

Title: 000287181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrO2
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: -509.152444814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6872 -2.3516 -0.0005 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1842 -67.7072 -80.3407 10.7738 0.0023 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -509.152450066 Eh
Zero-point correction 0.113938 Eh
Thermal correction to Energy 0.123423 Eh
Thermal correction to Enthalpy 0.124368 Eh
Thermal correction to Gibbs Free Energy 0.077719 Eh
Sum of electronic and zero-point Energies -509.038512 Eh
Sum of electronic and thermal Energies -509.029027 Eh
Sum of electronic and thermal Enthalpies -509.028082 Eh
Sum of electronic and thermal Free Energies -509.074731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8472 -2.1548 -0.0005 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7182 -66.5785 -80.3401 11.2155 0.0029 -0.0016

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