GENERAL INFO

Title: 000280341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN2O2
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: -812.442299885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6454 0.1985 0.8969 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7420 -125.3278 -119.3247 1.3280 -16.9480 -0.1107

JOB |

Energies

Energy Value Units
SCF Done: -812.442275261 Eh
Zero-point correction 0.221370 Eh
Thermal correction to Energy 0.237747 Eh
Thermal correction to Enthalpy 0.238691 Eh
Thermal correction to Gibbs Free Energy 0.173965 Eh
Sum of electronic and zero-point Energies -812.220905 Eh
Sum of electronic and thermal Energies -812.204528 Eh
Sum of electronic and thermal Enthalpies -812.203584 Eh
Sum of electronic and thermal Free Energies -812.268310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4015 1.3925 0.3680 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9310 -111.4525 -125.3216 18.4525 -0.2445 1.4835

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