GENERAL INFO

Title: 000238935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO2
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: -488.355705949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0542 -3.7372 -0.0004 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9582 -71.4221 -76.6833 1.0686 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.355708200 Eh
Zero-point correction 0.119152 Eh
Thermal correction to Energy 0.129313 Eh
Thermal correction to Enthalpy 0.130258 Eh
Thermal correction to Gibbs Free Energy 0.082362 Eh
Sum of electronic and zero-point Energies -488.236556 Eh
Sum of electronic and thermal Energies -488.226395 Eh
Sum of electronic and thermal Enthalpies -488.225451 Eh
Sum of electronic and thermal Free Energies -488.273346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7254 4.5077 0.0004 4.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7925 -66.5715 -76.6834 -2.0885 -0.0002 0.0010

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