GENERAL INFO

Title: 000148721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 2 O 1
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: -703.963714455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 -3.5816 0.1962 4.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7410 -106.9871 -116.1090 -2.3376 -3.8697 1.6077

JOB |

Energies

Energy Value Units
SCF Done: -703.963697718 Eh
Zero-point correction 0.297802 Eh
Thermal correction to Energy 0.316584 Eh
Thermal correction to Enthalpy 0.317528 Eh
Thermal correction to Gibbs Free Energy 0.246749 Eh
Sum of electronic and zero-point Energies -703.665896 Eh
Sum of electronic and thermal Energies -703.647114 Eh
Sum of electronic and thermal Enthalpies -703.646170 Eh
Sum of electronic and thermal Free Energies -703.716949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0695 3.5385 0.0586 4.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7708 -106.8418 -115.8153 1.7860 3.8341 -2.2492

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