GENERAL INFO

Title: 000233218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.358591845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9428 2.0792 0.3479 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7136 -125.1065 -121.2564 0.7560 0.5626 11.6299

JOB |

Energies

Energy Value Units
SCF Done: -922.358602775 Eh
Zero-point correction 0.333527 Eh
Thermal correction to Energy 0.354304 Eh
Thermal correction to Enthalpy 0.355248 Eh
Thermal correction to Gibbs Free Energy 0.281889 Eh
Sum of electronic and zero-point Energies -922.025075 Eh
Sum of electronic and thermal Energies -922.004299 Eh
Sum of electronic and thermal Enthalpies -922.003355 Eh
Sum of electronic and thermal Free Energies -922.076714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8165 -2.1868 0.3745 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4634 -125.6514 -121.0116 -1.0630 -1.3396 -11.3619

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