GENERAL INFO

Title: 000094449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -883.326266644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4812 5.7799 -4.0723 8.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6454 -126.4911 -110.0483 16.3408 -0.6096 3.1224

JOB |

Energies

Energy Value Units
SCF Done: -883.326222363 Eh
Zero-point correction 0.322981 Eh
Thermal correction to Energy 0.340663 Eh
Thermal correction to Enthalpy 0.341607 Eh
Thermal correction to Gibbs Free Energy 0.279326 Eh
Sum of electronic and zero-point Energies -883.003242 Eh
Sum of electronic and thermal Energies -882.985559 Eh
Sum of electronic and thermal Enthalpies -882.984615 Eh
Sum of electronic and thermal Free Energies -883.046896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3656 5.9325 -3.9771 8.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8600 -127.7169 -109.5259 16.7835 -0.3972 2.7341

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