GENERAL INFO

Title: 000249237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.207263763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -8.5084 0.0033 8.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7444 -134.2140 -119.8145 -0.0044 -7.1315 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -847.207271945 Eh
Zero-point correction 0.331081 Eh
Thermal correction to Energy 0.349731 Eh
Thermal correction to Enthalpy 0.350675 Eh
Thermal correction to Gibbs Free Energy 0.283660 Eh
Sum of electronic and zero-point Energies -846.876191 Eh
Sum of electronic and thermal Energies -846.857541 Eh
Sum of electronic and thermal Enthalpies -846.856597 Eh
Sum of electronic and thermal Free Energies -846.923612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 8.5084 -0.0001 8.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8702 -135.0686 -119.6889 0.0004 6.9886 0.0012

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