GENERAL INFO

Title: 000061383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44866
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: -506.673009539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -0.3758 0.0001 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6076 -77.9855 -85.1613 0.2900 0.0006 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -506.673013337 Eh
Zero-point correction 0.292026 Eh
Thermal correction to Energy 0.306523 Eh
Thermal correction to Enthalpy 0.307468 Eh
Thermal correction to Gibbs Free Energy 0.251291 Eh
Sum of electronic and zero-point Energies -506.380987 Eh
Sum of electronic and thermal Energies -506.366490 Eh
Sum of electronic and thermal Enthalpies -506.365546 Eh
Sum of electronic and thermal Free Energies -506.421723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -0.3761 0.0000 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6142 -78.0587 -85.1613 0.3004 -0.0001 -0.0001

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