GENERAL INFO

Title: 000174836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107253
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: -883.353352756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1853 1.2819 2.3065 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8234 -131.6852 -110.2321 -1.8614 -11.2180 0.9647

JOB |

Energies

Energy Value Units
SCF Done: -883.353223922 Eh
Zero-point correction 0.323991 Eh
Thermal correction to Energy 0.340955 Eh
Thermal correction to Enthalpy 0.341899 Eh
Thermal correction to Gibbs Free Energy 0.281680 Eh
Sum of electronic and zero-point Energies -883.029233 Eh
Sum of electronic and thermal Energies -883.012269 Eh
Sum of electronic and thermal Enthalpies -883.011325 Eh
Sum of electronic and thermal Free Energies -883.071544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 1.7381 2.3585 4.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9162 -131.8800 -110.3080 0.1937 -11.3691 -1.0660

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