GENERAL INFO

Title: 000123562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91224
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: -698.156208119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6730 0.0000 0.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2303 -101.6589 -114.2652 0.0000 1.6357 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -698.156209406 Eh
Zero-point correction 0.343844 Eh
Thermal correction to Energy 0.361970 Eh
Thermal correction to Enthalpy 0.362914 Eh
Thermal correction to Gibbs Free Energy 0.296702 Eh
Sum of electronic and zero-point Energies -697.812366 Eh
Sum of electronic and thermal Energies -697.794239 Eh
Sum of electronic and thermal Enthalpies -697.793295 Eh
Sum of electronic and thermal Free Energies -697.859507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6731 0.0000 0.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2827 -101.8643 -114.2128 0.0000 -1.8881 0.0000

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