GENERAL INFO

Title: 000178934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104272
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: -883.324058898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2228 7.4519 -1.2312 7.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0748 -119.6793 -111.1966 9.3504 -6.1661 -1.3795

JOB |

Energies

Energy Value Units
SCF Done: -883.324067933 Eh
Zero-point correction 0.322725 Eh
Thermal correction to Energy 0.340568 Eh
Thermal correction to Enthalpy 0.341512 Eh
Thermal correction to Gibbs Free Energy 0.278316 Eh
Sum of electronic and zero-point Energies -883.001343 Eh
Sum of electronic and thermal Energies -882.983500 Eh
Sum of electronic and thermal Enthalpies -882.982556 Eh
Sum of electronic and thermal Free Energies -883.045752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7819 7.4897 -1.3564 7.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1130 -120.8892 -111.1391 9.5356 -6.4740 -0.8427

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