GENERAL INFO

Title: 000029509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22365
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: -467.416466274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 0.0722 0.1063 0.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5158 -75.3032 -72.7847 2.5690 -1.5768 3.6205

JOB |

Energies

Energy Value Units
SCF Done: -467.416555880 Eh
Zero-point correction 0.265819 Eh
Thermal correction to Energy 0.278607 Eh
Thermal correction to Enthalpy 0.279552 Eh
Thermal correction to Gibbs Free Energy 0.225919 Eh
Sum of electronic and zero-point Energies -467.150737 Eh
Sum of electronic and thermal Energies -467.137948 Eh
Sum of electronic and thermal Enthalpies -467.137004 Eh
Sum of electronic and thermal Free Energies -467.190637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4301 -0.0226 -0.1168 0.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4422 -77.1512 -71.1858 -2.6859 0.7743 2.5947

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