GENERAL INFO

Title: 000043836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29108
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: -922.400273979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1276 -0.5916 0.0663 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4448 -113.9814 -124.2583 3.1596 0.7561 3.6166

JOB |

Energies

Energy Value Units
SCF Done: -922.400269143 Eh
Zero-point correction 0.334175 Eh
Thermal correction to Energy 0.354755 Eh
Thermal correction to Enthalpy 0.355699 Eh
Thermal correction to Gibbs Free Energy 0.281798 Eh
Sum of electronic and zero-point Energies -922.066094 Eh
Sum of electronic and thermal Energies -922.045514 Eh
Sum of electronic and thermal Enthalpies -922.044570 Eh
Sum of electronic and thermal Free Energies -922.118471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 0.5867 0.1087 0.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4586 -113.6235 -124.6810 3.3178 -0.6747 -2.8683

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