GENERAL INFO

Title: 000082925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 N 2 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: -815.030332624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3573 0.1109 -0.5023 0.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3752 -115.2604 -121.0743 4.8588 -1.1079 -6.0084

JOB |

Energies

Energy Value Units
SCF Done: -815.030440119 Eh
Zero-point correction 0.278116 Eh
Thermal correction to Energy 0.297407 Eh
Thermal correction to Enthalpy 0.298351 Eh
Thermal correction to Gibbs Free Energy 0.228855 Eh
Sum of electronic and zero-point Energies -814.752324 Eh
Sum of electronic and thermal Energies -814.733033 Eh
Sum of electronic and thermal Enthalpies -814.732089 Eh
Sum of electronic and thermal Free Energies -814.801585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 -0.3130 -0.4977 0.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8881 -113.0115 -122.4989 -3.0563 -1.8923 4.6574

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