GENERAL INFO

Title: 000152444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.718791802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 1.2344 -0.2024 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4484 -98.0339 -111.2816 -13.9299 4.9854 0.5049

JOB |

Energies

Energy Value Units
SCF Done: -841.718784553 Eh
Zero-point correction 0.248086 Eh
Thermal correction to Energy 0.265054 Eh
Thermal correction to Enthalpy 0.265998 Eh
Thermal correction to Gibbs Free Energy 0.201259 Eh
Sum of electronic and zero-point Energies -841.470698 Eh
Sum of electronic and thermal Energies -841.453731 Eh
Sum of electronic and thermal Enthalpies -841.452786 Eh
Sum of electronic and thermal Free Energies -841.517525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5581 -1.2295 -0.1962 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3475 -98.0665 -111.3686 -13.8676 -4.8249 -0.5672

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