GENERAL INFO

Title: 000011345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.418070179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7041 0.0000 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6673 -70.5587 -78.7720 0.0000 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -467.418070180 Eh
Zero-point correction 0.264355 Eh
Thermal correction to Energy 0.276843 Eh
Thermal correction to Enthalpy 0.277787 Eh
Thermal correction to Gibbs Free Energy 0.225679 Eh
Sum of electronic and zero-point Energies -467.153715 Eh
Sum of electronic and thermal Energies -467.141227 Eh
Sum of electronic and thermal Enthalpies -467.140283 Eh
Sum of electronic and thermal Free Energies -467.192391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7041 0.0000 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6673 -70.7562 -78.7720 0.0000 0.0001 0.0005

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