GENERAL INFO

Title: 000247525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.685669034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3968 -96.3814 -111.4608 23.8474 0.6818 0.4229

JOB |

Energies

Energy Value Units
SCF Done: -841.685673807 Eh
Zero-point correction 0.248282 Eh
Thermal correction to Energy 0.265059 Eh
Thermal correction to Enthalpy 0.266003 Eh
Thermal correction to Gibbs Free Energy 0.201645 Eh
Sum of electronic and zero-point Energies -841.437392 Eh
Sum of electronic and thermal Energies -841.420615 Eh
Sum of electronic and thermal Enthalpies -841.419671 Eh
Sum of electronic and thermal Free Energies -841.484029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1219 -96.6444 -111.4728 -23.8210 0.0125 -0.0154

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