GENERAL INFO

Title: 000040303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -884.519932908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6815 1.4408 4.7291 4.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1880 -120.8235 -115.5393 14.1485 -3.0449 2.1144

JOB |

Energies

Energy Value Units
SCF Done: -884.519888986 Eh
Zero-point correction 0.340272 Eh
Thermal correction to Energy 0.361448 Eh
Thermal correction to Enthalpy 0.362392 Eh
Thermal correction to Gibbs Free Energy 0.286642 Eh
Sum of electronic and zero-point Energies -884.179617 Eh
Sum of electronic and thermal Energies -884.158441 Eh
Sum of electronic and thermal Enthalpies -884.157497 Eh
Sum of electronic and thermal Free Energies -884.233247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -1.3898 -4.7238 4.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5206 -119.6306 -115.9527 -14.4287 2.1904 2.2953

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