GENERAL INFO

Title: 000137634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -430.567049762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0074 -0.0955 0.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2401 -71.0242 -70.2785 0.0000 0.0000 0.3107

JOB |

Energies

Energy Value Units
SCF Done: -430.567064282 Eh
Zero-point correction 0.286394 Eh
Thermal correction to Energy 0.296880 Eh
Thermal correction to Enthalpy 0.297824 Eh
Thermal correction to Gibbs Free Energy 0.251800 Eh
Sum of electronic and zero-point Energies -430.280670 Eh
Sum of electronic and thermal Energies -430.270184 Eh
Sum of electronic and thermal Enthalpies -430.269240 Eh
Sum of electronic and thermal Free Energies -430.315265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0090 -0.0955 0.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2399 -71.0137 -70.2854 0.0000 0.0000 -0.3233

Report data Creative Commons License
This HTML file Creative Commons License