GENERAL INFO

Title: 000214114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20BrNO
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: -878.163718231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8120 1.3368 -2.7004 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4316 -132.8753 -131.2458 -1.8276 -1.2609 3.5930

JOB |

Energies

Energy Value Units
SCF Done: -878.163704038 Eh
Zero-point correction 0.339006 Eh
Thermal correction to Energy 0.359849 Eh
Thermal correction to Enthalpy 0.360794 Eh
Thermal correction to Gibbs Free Energy 0.286684 Eh
Sum of electronic and zero-point Energies -877.824698 Eh
Sum of electronic and thermal Energies -877.803855 Eh
Sum of electronic and thermal Enthalpies -877.802910 Eh
Sum of electronic and thermal Free Energies -877.877020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 2.2921 1.4451 3.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1203 -133.8658 -127.1306 1.2231 -0.8050 0.4101

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