GENERAL INFO

Title: 000231608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrO2
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: -662.584910278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6040 -2.2882 0.0009 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0026 -102.1440 -104.6561 7.8171 0.0004 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -662.584896969 Eh
Zero-point correction 0.160594 Eh
Thermal correction to Energy 0.172655 Eh
Thermal correction to Enthalpy 0.173599 Eh
Thermal correction to Gibbs Free Energy 0.121092 Eh
Sum of electronic and zero-point Energies -662.424303 Eh
Sum of electronic and thermal Energies -662.412242 Eh
Sum of electronic and thermal Enthalpies -662.411298 Eh
Sum of electronic and thermal Free Energies -662.463805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2972 -2.4751 0.0009 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4930 -100.5259 -104.6577 11.9372 -0.0009 0.0027

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