GENERAL INFO

Title: 000092201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60181
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: -841.728658813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6295 -3.3439 0.3440 5.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6241 -109.7451 -103.8073 -24.3321 -0.2259 2.3801

JOB |

Energies

Energy Value Units
SCF Done: -841.728668085 Eh
Zero-point correction 0.248639 Eh
Thermal correction to Energy 0.264755 Eh
Thermal correction to Enthalpy 0.265699 Eh
Thermal correction to Gibbs Free Energy 0.205135 Eh
Sum of electronic and zero-point Energies -841.480029 Eh
Sum of electronic and thermal Energies -841.463913 Eh
Sum of electronic and thermal Enthalpies -841.462969 Eh
Sum of electronic and thermal Free Energies -841.523533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5673 3.4443 -0.0947 5.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1720 -110.3887 -103.7001 24.2190 0.6269 1.5079

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