GENERAL INFO

Title: 000239336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNO4
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: -637.352485222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6001 0.1932 -0.0021 2.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2652 -80.6895 -82.6187 13.0147 -0.0050 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -637.352528412 Eh
Zero-point correction 0.103270 Eh
Thermal correction to Energy 0.114763 Eh
Thermal correction to Enthalpy 0.115707 Eh
Thermal correction to Gibbs Free Energy 0.063533 Eh
Sum of electronic and zero-point Energies -637.249258 Eh
Sum of electronic and thermal Energies -637.237765 Eh
Sum of electronic and thermal Enthalpies -637.236821 Eh
Sum of electronic and thermal Free Energies -637.288996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0537 -2.6066 0.0021 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2903 -98.8962 -82.6186 13.4855 -0.0046 0.0053

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