GENERAL INFO

Title: 000209068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -765.595389726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1618 2.4148 0.2672 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8236 -77.0480 -97.8675 -2.9197 11.4806 -0.7820

JOB |

Energies

Energy Value Units
SCF Done: -765.595356691 Eh
Zero-point correction 0.237593 Eh
Thermal correction to Energy 0.253178 Eh
Thermal correction to Enthalpy 0.254122 Eh
Thermal correction to Gibbs Free Energy 0.194106 Eh
Sum of electronic and zero-point Energies -765.357764 Eh
Sum of electronic and thermal Energies -765.342178 Eh
Sum of electronic and thermal Enthalpies -765.341234 Eh
Sum of electronic and thermal Free Energies -765.401250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.4185 -0.2817 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3181 -77.4801 -97.8531 4.3326 11.4670 -0.2933

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