GENERAL INFO

Title: 000103038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83867
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: -698.156437118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 0.0999 -0.2382 0.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7881 -101.4830 -113.2636 -0.9059 3.2645 3.3702

JOB |

Energies

Energy Value Units
SCF Done: -698.156440889 Eh
Zero-point correction 0.344040 Eh
Thermal correction to Energy 0.362417 Eh
Thermal correction to Enthalpy 0.363361 Eh
Thermal correction to Gibbs Free Energy 0.293772 Eh
Sum of electronic and zero-point Energies -697.812401 Eh
Sum of electronic and thermal Energies -697.794024 Eh
Sum of electronic and thermal Enthalpies -697.793080 Eh
Sum of electronic and thermal Free Energies -697.862669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1125 -0.1229 -0.2271 0.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8525 -102.2590 -112.4848 -1.2655 -3.2495 -4.4600

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