GENERAL INFO

Title: 000095158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 4
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: -715.961143773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8806 1.8642 0.0388 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0938 -88.3818 -97.7726 -12.6054 -0.1669 0.1587

JOB |

Energies

Energy Value Units
SCF Done: -715.961135445 Eh
Zero-point correction 0.160327 Eh
Thermal correction to Energy 0.174559 Eh
Thermal correction to Enthalpy 0.175504 Eh
Thermal correction to Gibbs Free Energy 0.116910 Eh
Sum of electronic and zero-point Energies -715.800808 Eh
Sum of electronic and thermal Energies -715.786576 Eh
Sum of electronic and thermal Enthalpies -715.785632 Eh
Sum of electronic and thermal Free Energies -715.844225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5990 -2.2400 -0.0041 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7456 -85.6803 -97.7746 -13.1531 -0.0129 -0.0076

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