GENERAL INFO

Title: 000145223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24
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: -699.266352167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -0.0019 -0.0005 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0201 -110.0275 -104.8768 0.0113 0.0089 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -699.266290968 Eh
Zero-point correction 0.372888 Eh
Thermal correction to Energy 0.388069 Eh
Thermal correction to Enthalpy 0.389013 Eh
Thermal correction to Gibbs Free Energy 0.331945 Eh
Sum of electronic and zero-point Energies -698.893403 Eh
Sum of electronic and thermal Energies -698.878222 Eh
Sum of electronic and thermal Enthalpies -698.877278 Eh
Sum of electronic and thermal Free Energies -698.934346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0057 -0.0001 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0364 -110.0142 -104.8774 0.0018 0.0155 -0.0003

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