GENERAL INFO

Title: 000021018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 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: -568.965678001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9372 1.9735 0.0109 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9742 -88.3809 -94.7333 -10.6852 -0.0145 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -568.965737330 Eh
Zero-point correction 0.201302 Eh
Thermal correction to Energy 0.215711 Eh
Thermal correction to Enthalpy 0.216655 Eh
Thermal correction to Gibbs Free Energy 0.160030 Eh
Sum of electronic and zero-point Energies -568.764435 Eh
Sum of electronic and thermal Energies -568.750027 Eh
Sum of electronic and thermal Enthalpies -568.749082 Eh
Sum of electronic and thermal Free Energies -568.805708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 -4.3983 -0.0038 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6606 -115.6920 -94.7335 0.0799 0.0030 -0.0259

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