GENERAL INFO

Title: 000188478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117776
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: -698.149678966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 0.2815 -0.1700 0.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5855 -108.9630 -101.3651 0.5946 -1.6407 -0.6614

JOB |

Energies

Energy Value Units
SCF Done: -698.149711674 Eh
Zero-point correction 0.342578 Eh
Thermal correction to Energy 0.361304 Eh
Thermal correction to Enthalpy 0.362248 Eh
Thermal correction to Gibbs Free Energy 0.293429 Eh
Sum of electronic and zero-point Energies -697.807133 Eh
Sum of electronic and thermal Energies -697.788408 Eh
Sum of electronic and thermal Enthalpies -697.787463 Eh
Sum of electronic and thermal Free Energies -697.856282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.2890 -0.1553 0.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5409 -108.8621 -101.4813 0.5701 1.6240 1.0157

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