GENERAL INFO

Title: 000066417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.583349770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3953 2.4840 -0.4401 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9098 -121.5448 -124.0573 10.4519 4.9850 1.9981

JOB |

Energies

Energy Value Units
SCF Done: -923.583351674 Eh
Zero-point correction 0.359837 Eh
Thermal correction to Energy 0.378389 Eh
Thermal correction to Enthalpy 0.379333 Eh
Thermal correction to Gibbs Free Energy 0.314535 Eh
Sum of electronic and zero-point Energies -923.223515 Eh
Sum of electronic and thermal Energies -923.204963 Eh
Sum of electronic and thermal Enthalpies -923.204019 Eh
Sum of electronic and thermal Free Energies -923.268817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4432 2.4237 -0.5093 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0907 -121.7546 -124.1435 11.4001 4.5962 1.7995

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