GENERAL INFO

Title: 000116747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.368069597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9276 -0.2276 -0.5318 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5200 -134.1902 -127.8167 5.5495 2.9735 0.7774

JOB |

Energies

Energy Value Units
SCF Done: -922.368083218 Eh
Zero-point correction 0.334883 Eh
Thermal correction to Energy 0.354163 Eh
Thermal correction to Enthalpy 0.355107 Eh
Thermal correction to Gibbs Free Energy 0.287978 Eh
Sum of electronic and zero-point Energies -922.033200 Eh
Sum of electronic and thermal Energies -922.013921 Eh
Sum of electronic and thermal Enthalpies -922.012976 Eh
Sum of electronic and thermal Free Energies -922.080105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -0.2061 -0.5932 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6356 -134.2708 -128.2007 5.4976 2.9183 0.2783

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