GENERAL INFO

Title: 000208326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 N 2 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: -736.295955637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6119 3.1082 0.7857 4.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3782 -117.9327 -106.5518 -8.9317 -1.7661 -8.6251

JOB |

Energies

Energy Value Units
SCF Done: -736.295969548 Eh
Zero-point correction 0.207584 Eh
Thermal correction to Energy 0.222608 Eh
Thermal correction to Enthalpy 0.223552 Eh
Thermal correction to Gibbs Free Energy 0.163637 Eh
Sum of electronic and zero-point Energies -736.088385 Eh
Sum of electronic and thermal Energies -736.073361 Eh
Sum of electronic and thermal Enthalpies -736.072417 Eh
Sum of electronic and thermal Free Energies -736.132333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 4.0634 -0.2403 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1592 -110.7325 -103.4967 16.2020 -2.0717 4.5169

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