GENERAL INFO

Title: 000293465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrN2O
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: -663.516532648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 2.1279 -0.5751 2.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8057 -92.7087 -109.0153 -1.2070 -6.7712 0.1642

JOB |

Energies

Energy Value Units
SCF Done: -663.516538402 Eh
Zero-point correction 0.249550 Eh
Thermal correction to Energy 0.265619 Eh
Thermal correction to Enthalpy 0.266563 Eh
Thermal correction to Gibbs Free Energy 0.201001 Eh
Sum of electronic and zero-point Energies -663.266988 Eh
Sum of electronic and thermal Energies -663.250919 Eh
Sum of electronic and thermal Enthalpies -663.249975 Eh
Sum of electronic and thermal Free Energies -663.315537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7842 2.0199 0.9392 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4076 -93.0948 -107.0820 4.7655 -5.8250 1.7983

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