GENERAL INFO

Title: 000237131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO2
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: -680.969085093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6333 0.0573 -2.1608 5.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3838 -107.7180 -103.3983 12.0020 -6.0956 2.5883

JOB |

Energies

Energy Value Units
SCF Done: -680.969046150 Eh
Zero-point correction 0.191481 Eh
Thermal correction to Energy 0.205813 Eh
Thermal correction to Enthalpy 0.206757 Eh
Thermal correction to Gibbs Free Energy 0.148048 Eh
Sum of electronic and zero-point Energies -680.777565 Eh
Sum of electronic and thermal Energies -680.763233 Eh
Sum of electronic and thermal Enthalpies -680.762289 Eh
Sum of electronic and thermal Free Energies -680.820998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7667 -2.8610 1.9412 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5380 -91.3191 -102.7625 -12.0541 -5.0067 3.0654

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