GENERAL INFO

Title: 000155954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95737
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: -768.989239414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5347 -1.6021 0.3963 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8585 -109.3870 -102.5287 2.7779 1.3421 1.6503

JOB |

Energies

Energy Value Units
SCF Done: -768.989242606 Eh
Zero-point correction 0.287850 Eh
Thermal correction to Energy 0.304808 Eh
Thermal correction to Enthalpy 0.305752 Eh
Thermal correction to Gibbs Free Energy 0.241477 Eh
Sum of electronic and zero-point Energies -768.701392 Eh
Sum of electronic and thermal Energies -768.684435 Eh
Sum of electronic and thermal Enthalpies -768.683490 Eh
Sum of electronic and thermal Free Energies -768.747765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5488 -1.5836 -0.3806 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8598 -109.5295 -102.3824 -3.0691 1.6968 -1.4633

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