GENERAL INFO

Title: 000016074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 N 2 O 1
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: -468.494471144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9051 4.7306 0.0000 6.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1499 -66.1730 -78.5126 -11.2663 -0.0025 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -468.494446449 Eh
Zero-point correction 0.131598 Eh
Thermal correction to Energy 0.142091 Eh
Thermal correction to Enthalpy 0.143035 Eh
Thermal correction to Gibbs Free Energy 0.093822 Eh
Sum of electronic and zero-point Energies -468.362849 Eh
Sum of electronic and thermal Energies -468.352356 Eh
Sum of electronic and thermal Enthalpies -468.351411 Eh
Sum of electronic and thermal Free Energies -468.400624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2037 4.4676 0.0000 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8002 -67.2162 -78.5117 16.0902 -0.0025 -0.0009

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