GENERAL INFO

Title: 000127846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66394
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: -768.924721299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 1.6815 -0.9965 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7552 -93.4275 -105.6349 6.5644 -6.2334 2.9094

JOB |

Energies

Energy Value Units
SCF Done: -768.924709986 Eh
Zero-point correction 0.287081 Eh
Thermal correction to Energy 0.304688 Eh
Thermal correction to Enthalpy 0.305632 Eh
Thermal correction to Gibbs Free Energy 0.242265 Eh
Sum of electronic and zero-point Energies -768.637629 Eh
Sum of electronic and thermal Energies -768.620022 Eh
Sum of electronic and thermal Enthalpies -768.619078 Eh
Sum of electronic and thermal Free Energies -768.682445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3328 -1.7442 -0.8648 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2180 -93.6241 -105.2655 7.1908 6.1992 -3.8596

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