GENERAL INFO

Title: 000066883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.355689564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1352 4.7836 -0.0281 5.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3774 -85.5533 -91.1183 -8.6425 0.4624 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -726.355683898 Eh
Zero-point correction 0.207589 Eh
Thermal correction to Energy 0.222798 Eh
Thermal correction to Enthalpy 0.223742 Eh
Thermal correction to Gibbs Free Energy 0.163159 Eh
Sum of electronic and zero-point Energies -726.148095 Eh
Sum of electronic and thermal Energies -726.132886 Eh
Sum of electronic and thermal Enthalpies -726.131941 Eh
Sum of electronic and thermal Free Energies -726.192525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 -4.8020 0.0022 5.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1080 -85.7348 -91.1259 -9.2444 -0.0464 0.0439

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