GENERAL INFO

Title: 000069090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.124177993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 2.2208 -0.8939 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7707 -102.4466 -105.3980 -5.5131 -0.1560 -4.3303

JOB |

Energies

Energy Value Units
SCF Done: -844.124124741 Eh
Zero-point correction 0.292062 Eh
Thermal correction to Energy 0.311336 Eh
Thermal correction to Enthalpy 0.312280 Eh
Thermal correction to Gibbs Free Energy 0.239879 Eh
Sum of electronic and zero-point Energies -843.832063 Eh
Sum of electronic and thermal Energies -843.812789 Eh
Sum of electronic and thermal Enthalpies -843.811845 Eh
Sum of electronic and thermal Free Energies -843.884246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6072 2.5953 0.6205 2.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8787 -100.7614 -106.6508 -5.5466 2.0109 2.8046

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