GENERAL INFO

Title: 000177178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105183
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: -883.322981741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1058 -1.0627 -0.6347 8.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1541 -107.5210 -110.0172 9.5749 1.7270 3.0593

JOB |

Energies

Energy Value Units
SCF Done: -883.322995455 Eh
Zero-point correction 0.321432 Eh
Thermal correction to Energy 0.339696 Eh
Thermal correction to Enthalpy 0.340640 Eh
Thermal correction to Gibbs Free Energy 0.276342 Eh
Sum of electronic and zero-point Energies -883.001563 Eh
Sum of electronic and thermal Energies -882.983300 Eh
Sum of electronic and thermal Enthalpies -882.982356 Eh
Sum of electronic and thermal Free Energies -883.046653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1022 -1.0733 0.6621 8.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9094 -107.9906 -109.6052 -9.5444 2.3198 -3.2336

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