GENERAL INFO

Title: 000230213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140995
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: -847.216031018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2228 -1.9533 3.2596 4.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2270 -115.7532 -116.8850 -8.1013 13.8515 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -847.216110960 Eh
Zero-point correction 0.328609 Eh
Thermal correction to Energy 0.348286 Eh
Thermal correction to Enthalpy 0.349230 Eh
Thermal correction to Gibbs Free Energy 0.279977 Eh
Sum of electronic and zero-point Energies -846.887502 Eh
Sum of electronic and thermal Energies -846.867825 Eh
Sum of electronic and thermal Enthalpies -846.866881 Eh
Sum of electronic and thermal Free Energies -846.936134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1597 -3.0207 -2.3655 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9712 -116.0991 -117.1814 12.0521 9.6774 -0.6855

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