GENERAL INFO

Title: 000228912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.037912674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5288 -0.5889 0.3699 1.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0354 -122.6408 -113.2996 -1.1135 -5.7231 7.5575

JOB |

Energies

Energy Value Units
SCF Done: -846.037880141 Eh
Zero-point correction 0.312196 Eh
Thermal correction to Energy 0.328889 Eh
Thermal correction to Enthalpy 0.329833 Eh
Thermal correction to Gibbs Free Energy 0.268234 Eh
Sum of electronic and zero-point Energies -845.725684 Eh
Sum of electronic and thermal Energies -845.708991 Eh
Sum of electronic and thermal Enthalpies -845.708047 Eh
Sum of electronic and thermal Free Energies -845.769647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4814 -0.5694 -0.5503 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1365 -121.3428 -113.3845 0.5124 -5.6157 -8.1324

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