GENERAL INFO

Title: 000264902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167045
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: -846.024831916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0661 2.8202 -0.8948 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8590 -103.3231 -119.2669 3.9100 4.2836 0.6551

JOB |

Energies

Energy Value Units
SCF Done: -846.024828778 Eh
Zero-point correction 0.308493 Eh
Thermal correction to Energy 0.325959 Eh
Thermal correction to Enthalpy 0.326903 Eh
Thermal correction to Gibbs Free Energy 0.263967 Eh
Sum of electronic and zero-point Energies -845.716336 Eh
Sum of electronic and thermal Energies -845.698870 Eh
Sum of electronic and thermal Enthalpies -845.697926 Eh
Sum of electronic and thermal Free Energies -845.760862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 -2.7461 0.9085 4.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7059 -103.5761 -119.2783 -4.5100 -4.2786 0.5013

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