GENERAL INFO

Title: 000026766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.399884564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3895 0.0423 0.0139 0.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8263 -81.7563 -84.9378 -11.5260 -3.4396 0.7858

JOB |

Energies

Energy Value Units
SCF Done: -652.399852915 Eh
Zero-point correction 0.225969 Eh
Thermal correction to Energy 0.239774 Eh
Thermal correction to Enthalpy 0.240718 Eh
Thermal correction to Gibbs Free Energy 0.184071 Eh
Sum of electronic and zero-point Energies -652.173884 Eh
Sum of electronic and thermal Energies -652.160079 Eh
Sum of electronic and thermal Enthalpies -652.159135 Eh
Sum of electronic and thermal Free Energies -652.215782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3905 0.0372 0.0031 0.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2036 -81.1398 -85.0981 12.2709 0.1172 0.2065

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