GENERAL INFO

Title: 000068253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -581.559214029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 -0.0685 -0.0005 0.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4354 -80.1994 -96.2477 -0.6036 -0.0120 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -581.559196158 Eh
Zero-point correction 0.280985 Eh
Thermal correction to Energy 0.295394 Eh
Thermal correction to Enthalpy 0.296339 Eh
Thermal correction to Gibbs Free Energy 0.239641 Eh
Sum of electronic and zero-point Energies -581.278211 Eh
Sum of electronic and thermal Energies -581.263802 Eh
Sum of electronic and thermal Enthalpies -581.262858 Eh
Sum of electronic and thermal Free Energies -581.319555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -0.0575 0.0001 0.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2978 -80.2213 -96.2475 0.6443 -0.0001 0.0011

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