GENERAL INFO

Title: 000275154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192141
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: -846.044094716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 2.9482 0.0008 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4116 -116.7357 -120.1457 0.0094 -1.0842 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -846.044094792 Eh
Zero-point correction 0.305454 Eh
Thermal correction to Energy 0.325071 Eh
Thermal correction to Enthalpy 0.326015 Eh
Thermal correction to Gibbs Free Energy 0.255816 Eh
Sum of electronic and zero-point Energies -845.738641 Eh
Sum of electronic and thermal Energies -845.719024 Eh
Sum of electronic and thermal Enthalpies -845.718080 Eh
Sum of electronic and thermal Free Energies -845.788279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.0090 2.9482 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4092 -120.1482 -118.3940 1.0432 -0.0050 -0.0040

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