GENERAL INFO

Title: 000020835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -505.414653551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 0.1863 -0.2655 0.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9039 -77.1923 -78.8951 -2.9768 0.5405 -0.2101

JOB |

Energies

Energy Value Units
SCF Done: -505.414696911 Eh
Zero-point correction 0.274273 Eh
Thermal correction to Energy 0.285249 Eh
Thermal correction to Enthalpy 0.286193 Eh
Thermal correction to Gibbs Free Energy 0.237613 Eh
Sum of electronic and zero-point Energies -505.140424 Eh
Sum of electronic and thermal Energies -505.129448 Eh
Sum of electronic and thermal Enthalpies -505.128503 Eh
Sum of electronic and thermal Free Energies -505.177084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.1920 -0.2595 0.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7857 -77.2869 -78.9259 -3.0746 0.4957 -0.1196

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