GENERAL INFO

Title: 000154556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 O 3
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: -759.708357013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1268 0.6666 -0.9486 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7422 -100.7922 -120.4313 -1.1688 4.5360 2.7435

JOB |

Energies

Energy Value Units
SCF Done: -759.708397783 Eh
Zero-point correction 0.260845 Eh
Thermal correction to Energy 0.278824 Eh
Thermal correction to Enthalpy 0.279768 Eh
Thermal correction to Gibbs Free Energy 0.212081 Eh
Sum of electronic and zero-point Energies -759.447553 Eh
Sum of electronic and thermal Energies -759.429573 Eh
Sum of electronic and thermal Enthalpies -759.428629 Eh
Sum of electronic and thermal Free Energies -759.496317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9941 1.0073 -0.9361 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1410 -104.7624 -118.0574 -0.8319 2.0062 8.8505

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