GENERAL INFO

Title: 000292569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN
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: -609.204386080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7233 -0.3568 0.0171 5.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0065 -98.7420 -103.2718 2.6421 -0.1067 -0.3217

JOB |

Energies

Energy Value Units
SCF Done: -609.204380722 Eh
Zero-point correction 0.238996 Eh
Thermal correction to Energy 0.253586 Eh
Thermal correction to Enthalpy 0.254530 Eh
Thermal correction to Gibbs Free Energy 0.194673 Eh
Sum of electronic and zero-point Energies -608.965384 Eh
Sum of electronic and thermal Energies -608.950795 Eh
Sum of electronic and thermal Enthalpies -608.949851 Eh
Sum of electronic and thermal Free Energies -609.009707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7244 0.3395 -0.0230 5.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8289 -98.7482 -103.2920 3.0280 -0.1507 -0.1089

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