GENERAL INFO

Title: 000246725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14BrNO
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: -456.006793815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0627 1.7607 2.9692 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7171 -78.9053 -81.7708 2.2524 -1.3840 2.8119

JOB |

Energies

Energy Value Units
SCF Done: -456.006836165 Eh
Zero-point correction 0.206800 Eh
Thermal correction to Energy 0.220600 Eh
Thermal correction to Enthalpy 0.221544 Eh
Thermal correction to Gibbs Free Energy 0.163728 Eh
Sum of electronic and zero-point Energies -455.800036 Eh
Sum of electronic and thermal Energies -455.786237 Eh
Sum of electronic and thermal Enthalpies -455.785292 Eh
Sum of electronic and thermal Free Energies -455.843108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0210 0.7270 -3.3877 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5305 -79.4365 -79.7750 -3.0289 -2.7764 -4.5342

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