GENERAL INFO

Title: 000125795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 2
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: -847.218312836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 0.9565 1.0076 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6342 -117.7146 -111.6696 -6.6742 -8.3462 -1.4557

JOB |

Energies

Energy Value Units
SCF Done: -847.218302255 Eh
Zero-point correction 0.328531 Eh
Thermal correction to Energy 0.348351 Eh
Thermal correction to Enthalpy 0.349295 Eh
Thermal correction to Gibbs Free Energy 0.279477 Eh
Sum of electronic and zero-point Energies -846.889771 Eh
Sum of electronic and thermal Energies -846.869951 Eh
Sum of electronic and thermal Enthalpies -846.869007 Eh
Sum of electronic and thermal Free Energies -846.938825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8023 0.8457 -1.0576 2.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2922 -117.8135 -111.8891 6.1106 -8.8828 2.0682

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