GENERAL INFO

Title: 000160926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101843
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: -883.355504085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4438 -1.1453 2.2111 6.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4942 -120.1400 -105.1426 -13.2776 -5.2215 5.1557

JOB |

Energies

Energy Value Units
SCF Done: -883.355603645 Eh
Zero-point correction 0.322685 Eh
Thermal correction to Energy 0.340900 Eh
Thermal correction to Enthalpy 0.341844 Eh
Thermal correction to Gibbs Free Energy 0.278204 Eh
Sum of electronic and zero-point Energies -883.032919 Eh
Sum of electronic and thermal Energies -883.014704 Eh
Sum of electronic and thermal Enthalpies -883.013760 Eh
Sum of electronic and thermal Free Energies -883.077399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5540 0.6534 2.0837 6.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8460 -121.7093 -105.4319 -14.1241 4.9415 -5.5926

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