GENERAL INFO

Title: 000168154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -607.089201450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0757 -0.0590 -1.4915 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2206 -98.2982 -99.4982 -10.9931 -4.0148 6.9939

JOB |

Energies

Energy Value Units
SCF Done: -607.089218584 Eh
Zero-point correction 0.210526 Eh
Thermal correction to Energy 0.224774 Eh
Thermal correction to Enthalpy 0.225719 Eh
Thermal correction to Gibbs Free Energy 0.167940 Eh
Sum of electronic and zero-point Energies -606.878693 Eh
Sum of electronic and thermal Energies -606.864444 Eh
Sum of electronic and thermal Enthalpies -606.863500 Eh
Sum of electronic and thermal Free Energies -606.921278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5351 -4.4378 1.3668 5.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7740 -111.7425 -97.3831 -7.6457 -7.3769 0.6695

Report data Creative Commons License
This HTML file Creative Commons License