GENERAL INFO

Title: 000136853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -698.142629050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0008 0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4665 -98.7747 -114.5549 -0.0710 -6.0424 -0.2139

JOB |

Energies

Energy Value Units
SCF Done: -698.142625252 Eh
Zero-point correction 0.345232 Eh
Thermal correction to Energy 0.361120 Eh
Thermal correction to Enthalpy 0.362064 Eh
Thermal correction to Gibbs Free Energy 0.298735 Eh
Sum of electronic and zero-point Energies -697.797393 Eh
Sum of electronic and thermal Energies -697.781505 Eh
Sum of electronic and thermal Enthalpies -697.780561 Eh
Sum of electronic and thermal Free Energies -697.843890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0008 0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4456 -98.7720 -114.5787 -0.0210 6.0374 0.0705

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