GENERAL INFO

Title: 000016607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.920521710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5661 0.0008 -0.1065 0.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9875 -82.2751 -90.7494 -0.1975 -3.7420 -0.4659

JOB |

Energies

Energy Value Units
SCF Done: -545.920510220 Eh
Zero-point correction 0.321419 Eh
Thermal correction to Energy 0.337278 Eh
Thermal correction to Enthalpy 0.338222 Eh
Thermal correction to Gibbs Free Energy 0.273961 Eh
Sum of electronic and zero-point Energies -545.599091 Eh
Sum of electronic and thermal Energies -545.583232 Eh
Sum of electronic and thermal Enthalpies -545.582288 Eh
Sum of electronic and thermal Free Energies -545.646550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5658 -0.0171 0.1071 0.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3655 -82.3203 -90.6783 -0.3392 3.7038 0.7717

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