GENERAL INFO

Title: 000133380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68389
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: -847.218676890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6537 0.0019 0.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9226 -108.8135 -117.0479 0.0055 -2.3983 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -847.218680329 Eh
Zero-point correction 0.328705 Eh
Thermal correction to Energy 0.348468 Eh
Thermal correction to Enthalpy 0.349412 Eh
Thermal correction to Gibbs Free Energy 0.279930 Eh
Sum of electronic and zero-point Energies -846.889976 Eh
Sum of electronic and thermal Energies -846.870213 Eh
Sum of electronic and thermal Enthalpies -846.869268 Eh
Sum of electronic and thermal Free Energies -846.938750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 0.6537 0.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8920 -117.0783 -108.9134 2.5149 -0.0009 0.0007

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