GENERAL INFO

Title: 000148381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80270
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: -922.352691636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4752 -5.2138 0.3742 7.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3796 -123.9542 -119.7709 -0.5761 4.8954 0.5910

JOB |

Energies

Energy Value Units
SCF Done: -922.352692115 Eh
Zero-point correction 0.337174 Eh
Thermal correction to Energy 0.355381 Eh
Thermal correction to Enthalpy 0.356325 Eh
Thermal correction to Gibbs Free Energy 0.291220 Eh
Sum of electronic and zero-point Energies -922.015518 Eh
Sum of electronic and thermal Energies -921.997311 Eh
Sum of electronic and thermal Enthalpies -921.996367 Eh
Sum of electronic and thermal Free Energies -922.061472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4879 5.2058 0.2925 7.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4844 -123.9672 -119.7722 -0.2726 -4.8503 -0.6113

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