GENERAL INFO

Title: 000097886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.921608684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 1.5765 -1.6405 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4010 -96.7506 -116.0972 1.2793 5.7936 1.7386

JOB |

Energies

Energy Value Units
SCF Done: -769.921636330 Eh
Zero-point correction 0.296466 Eh
Thermal correction to Energy 0.313000 Eh
Thermal correction to Enthalpy 0.313944 Eh
Thermal correction to Gibbs Free Energy 0.253084 Eh
Sum of electronic and zero-point Energies -769.625170 Eh
Sum of electronic and thermal Energies -769.608636 Eh
Sum of electronic and thermal Enthalpies -769.607692 Eh
Sum of electronic and thermal Free Energies -769.668553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3001 1.5171 -1.6723 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2311 -96.6903 -116.4057 1.5201 5.3792 1.0960

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