GENERAL INFO

Title: 000096741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Br 1 N 2 O 2
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: -965.831376549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6791 1.3600 0.1648 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5347 -135.8665 -149.8746 20.2880 0.8137 0.7211

JOB |

Energies

Energy Value Units
SCF Done: -965.831347604 Eh
Zero-point correction 0.266448 Eh
Thermal correction to Energy 0.285926 Eh
Thermal correction to Enthalpy 0.286870 Eh
Thermal correction to Gibbs Free Energy 0.213284 Eh
Sum of electronic and zero-point Energies -965.564899 Eh
Sum of electronic and thermal Energies -965.545422 Eh
Sum of electronic and thermal Enthalpies -965.544478 Eh
Sum of electronic and thermal Free Energies -965.618063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7607 1.1956 0.0432 3.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3765 -132.8018 -149.9139 19.2223 0.0011 0.2125

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