GENERAL INFO

Title: 000085754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 O 2
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: -669.777174779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 1.3572 2.4072 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9358 -117.3406 -105.5443 -12.3396 -0.2488 -1.3142

JOB |

Energies

Energy Value Units
SCF Done: -669.777241829 Eh
Zero-point correction 0.295677 Eh
Thermal correction to Energy 0.311148 Eh
Thermal correction to Enthalpy 0.312092 Eh
Thermal correction to Gibbs Free Energy 0.253003 Eh
Sum of electronic and zero-point Energies -669.481564 Eh
Sum of electronic and thermal Energies -669.466094 Eh
Sum of electronic and thermal Enthalpies -669.465150 Eh
Sum of electronic and thermal Free Energies -669.524239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7983 1.2032 1.9595 2.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4314 -102.6104 -105.5851 -13.1156 4.3730 1.6523

Report data Creative Commons License
This HTML file Creative Commons License