GENERAL INFO

Title: 000052324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.972311743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 5.6039 -1.0375 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2529 -110.4462 -104.2917 -8.2962 7.5834 -3.1504

JOB |

Energies

Energy Value Units
SCF Done: -768.972327123 Eh
Zero-point correction 0.290734 Eh
Thermal correction to Energy 0.306505 Eh
Thermal correction to Enthalpy 0.307449 Eh
Thermal correction to Gibbs Free Energy 0.248031 Eh
Sum of electronic and zero-point Energies -768.681593 Eh
Sum of electronic and thermal Energies -768.665822 Eh
Sum of electronic and thermal Enthalpies -768.664878 Eh
Sum of electronic and thermal Free Energies -768.724297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6933 5.9592 -1.0749 6.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6111 -114.5397 -104.4583 -5.7718 8.1653 -0.9339

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