GENERAL INFO

Title: 000178980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104223
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: -883.317670979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8710 1.6628 0.0199 4.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3739 -107.0812 -118.0318 -11.0327 -0.0942 0.1050

JOB |

Energies

Energy Value Units
SCF Done: -883.317670324 Eh
Zero-point correction 0.321977 Eh
Thermal correction to Energy 0.338736 Eh
Thermal correction to Enthalpy 0.339680 Eh
Thermal correction to Gibbs Free Energy 0.277744 Eh
Sum of electronic and zero-point Energies -882.995694 Eh
Sum of electronic and thermal Energies -882.978935 Eh
Sum of electronic and thermal Enthalpies -882.977991 Eh
Sum of electronic and thermal Free Energies -883.039926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8701 -1.6651 -0.0061 4.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2202 -107.2892 -118.0327 11.4338 0.0020 0.0201

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