GENERAL INFO

Title: 000021896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.636112784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 1.1588 0.6609 1.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1797 -95.4108 -90.1268 5.3962 6.9808 -4.0326

JOB |

Energies

Energy Value Units
SCF Done: -691.636141268 Eh
Zero-point correction 0.256279 Eh
Thermal correction to Energy 0.270911 Eh
Thermal correction to Enthalpy 0.271855 Eh
Thermal correction to Gibbs Free Energy 0.212913 Eh
Sum of electronic and zero-point Energies -691.379863 Eh
Sum of electronic and thermal Energies -691.365231 Eh
Sum of electronic and thermal Enthalpies -691.364286 Eh
Sum of electronic and thermal Free Energies -691.423228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 -1.1430 -0.6847 1.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2113 -94.9473 -90.4891 -5.3897 -6.9679 -4.0053

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