GENERAL INFO

Title: 000268879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrNO
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: -608.241571454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1371 -2.1657 0.2907 5.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0730 -99.0534 -98.7974 12.0884 -3.4308 -3.2855

JOB |

Energies

Energy Value Units
SCF Done: -608.241529682 Eh
Zero-point correction 0.233996 Eh
Thermal correction to Energy 0.247895 Eh
Thermal correction to Enthalpy 0.248839 Eh
Thermal correction to Gibbs Free Energy 0.191506 Eh
Sum of electronic and zero-point Energies -608.007533 Eh
Sum of electronic and thermal Energies -607.993635 Eh
Sum of electronic and thermal Enthalpies -607.992691 Eh
Sum of electronic and thermal Free Energies -608.050024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0181 -2.4357 -0.2227 5.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8597 -97.7809 -99.3193 -13.7400 -2.1337 3.7143

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