GENERAL INFO

Title: 000277920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO
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: -647.514639764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2498 -1.7517 0.0326 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3493 -107.8115 -107.8686 12.8847 -0.2596 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -647.514674304 Eh
Zero-point correction 0.261290 Eh
Thermal correction to Energy 0.276586 Eh
Thermal correction to Enthalpy 0.277530 Eh
Thermal correction to Gibbs Free Energy 0.216126 Eh
Sum of electronic and zero-point Energies -647.253385 Eh
Sum of electronic and thermal Energies -647.238088 Eh
Sum of electronic and thermal Enthalpies -647.237144 Eh
Sum of electronic and thermal Free Energies -647.298549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 1.8632 -0.0006 2.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3476 -112.2008 -107.8680 11.0810 -0.0147 -0.0098

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