GENERAL INFO

Title: 000058423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 1 N 1 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: -758.296337559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 -1.7349 -2.1778 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7457 -104.7117 -115.5370 -10.6141 -11.7583 0.5974

JOB |

Energies

Energy Value Units
SCF Done: -758.296296823 Eh
Zero-point correction 0.225482 Eh
Thermal correction to Energy 0.241066 Eh
Thermal correction to Enthalpy 0.242010 Eh
Thermal correction to Gibbs Free Energy 0.178796 Eh
Sum of electronic and zero-point Energies -758.070815 Eh
Sum of electronic and thermal Energies -758.055231 Eh
Sum of electronic and thermal Enthalpies -758.054286 Eh
Sum of electronic and thermal Free Energies -758.117501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4581 -1.8125 2.0634 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5193 -98.1281 -115.3643 8.5059 -8.4160 -3.2500

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