GENERAL INFO

Title: 000291896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18
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: -467.373653609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 -0.0510 0.1937 0.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4751 -73.2804 -74.6001 0.2389 1.3937 0.1051

JOB |

Energies

Energy Value Units
SCF Done: -467.373635761 Eh
Zero-point correction 0.260099 Eh
Thermal correction to Energy 0.274825 Eh
Thermal correction to Enthalpy 0.275769 Eh
Thermal correction to Gibbs Free Energy 0.219940 Eh
Sum of electronic and zero-point Energies -467.113537 Eh
Sum of electronic and thermal Energies -467.098811 Eh
Sum of electronic and thermal Enthalpies -467.097866 Eh
Sum of electronic and thermal Free Energies -467.153695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.0005 0.2107 0.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3786 -73.3087 -74.6872 0.0112 1.3182 0.0118

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