GENERAL INFO

Title: 000143557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20
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: -506.677146360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2088 0.3546 -0.0001 0.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8817 -76.8785 -84.9560 -1.1230 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -506.677140737 Eh
Zero-point correction 0.291729 Eh
Thermal correction to Energy 0.306678 Eh
Thermal correction to Enthalpy 0.307622 Eh
Thermal correction to Gibbs Free Energy 0.249320 Eh
Sum of electronic and zero-point Energies -506.385412 Eh
Sum of electronic and thermal Energies -506.370462 Eh
Sum of electronic and thermal Enthalpies -506.369518 Eh
Sum of electronic and thermal Free Energies -506.427821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2061 0.3562 0.0001 0.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9046 -76.8798 -84.9560 1.1207 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License