GENERAL INFO

Title: 000168723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103029
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: -883.330076740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3838 2.0969 2.4557 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4337 -114.1461 -114.6377 21.7815 -5.8239 3.7089

JOB |

Energies

Energy Value Units
SCF Done: -883.330068770 Eh
Zero-point correction 0.323799 Eh
Thermal correction to Energy 0.341016 Eh
Thermal correction to Enthalpy 0.341960 Eh
Thermal correction to Gibbs Free Energy 0.280911 Eh
Sum of electronic and zero-point Energies -883.006270 Eh
Sum of electronic and thermal Energies -882.989053 Eh
Sum of electronic and thermal Enthalpies -882.988109 Eh
Sum of electronic and thermal Free Energies -883.049158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 -2.0949 2.5306 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5306 -114.7421 -114.4163 22.1848 5.1466 -3.1899

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