GENERAL INFO

Title: 000183622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.584858927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 -0.2207 0.1286 0.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6801 -111.3861 -133.3664 3.3921 1.8355 10.9127

JOB |

Energies

Energy Value Units
SCF Done: -923.584858435 Eh
Zero-point correction 0.354160 Eh
Thermal correction to Energy 0.375735 Eh
Thermal correction to Enthalpy 0.376679 Eh
Thermal correction to Gibbs Free Energy 0.301790 Eh
Sum of electronic and zero-point Energies -923.230698 Eh
Sum of electronic and thermal Energies -923.209124 Eh
Sum of electronic and thermal Enthalpies -923.208179 Eh
Sum of electronic and thermal Free Energies -923.283068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8721 0.0944 0.1567 0.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8520 -111.4965 -134.3341 3.6223 -2.5882 -9.5940

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