GENERAL INFO

Title: 000030803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20576
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: -506.666115432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 0.0441 -0.0144 0.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7863 -84.9862 -77.7397 0.2482 0.0408 2.0772

JOB |

Energies

Energy Value Units
SCF Done: -506.666127650 Eh
Zero-point correction 0.293070 Eh
Thermal correction to Energy 0.307143 Eh
Thermal correction to Enthalpy 0.308088 Eh
Thermal correction to Gibbs Free Energy 0.253155 Eh
Sum of electronic and zero-point Energies -506.373058 Eh
Sum of electronic and thermal Energies -506.358984 Eh
Sum of electronic and thermal Enthalpies -506.358040 Eh
Sum of electronic and thermal Free Energies -506.412973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 0.0532 -0.0003 0.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9231 -85.3165 -77.3963 -0.3442 0.0264 -1.3224

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