GENERAL INFO

Title: 000170894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 4
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: -842.912729302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 2.0581 -1.4158 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9510 -94.0143 -114.4376 5.2432 3.0566 -11.9011

JOB |

Energies

Energy Value Units
SCF Done: -842.912774847 Eh
Zero-point correction 0.270220 Eh
Thermal correction to Energy 0.287653 Eh
Thermal correction to Enthalpy 0.288598 Eh
Thermal correction to Gibbs Free Energy 0.222850 Eh
Sum of electronic and zero-point Energies -842.642555 Eh
Sum of electronic and thermal Energies -842.625121 Eh
Sum of electronic and thermal Enthalpies -842.624177 Eh
Sum of electronic and thermal Free Energies -842.689924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8753 -1.4254 -1.7955 2.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8034 -100.0283 -108.1333 5.7002 -2.4925 15.0933

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