GENERAL INFO

Title: 000182624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -846.042678429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8648 -1.4544 -0.8355 6.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9182 -108.8114 -117.7580 26.0994 0.0576 -1.9232

JOB |

Energies

Energy Value Units
SCF Done: -846.042690635 Eh
Zero-point correction 0.310874 Eh
Thermal correction to Energy 0.327974 Eh
Thermal correction to Enthalpy 0.328919 Eh
Thermal correction to Gibbs Free Energy 0.266233 Eh
Sum of electronic and zero-point Energies -845.731817 Eh
Sum of electronic and thermal Energies -845.714716 Eh
Sum of electronic and thermal Enthalpies -845.713772 Eh
Sum of electronic and thermal Free Energies -845.776457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8470 1.5241 -0.8369 6.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6858 -109.4033 -117.7670 26.3385 -0.1178 1.8878

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