GENERAL INFO

Title: 000101617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82580
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: -883.391699264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2630 0.8203 -0.2962 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6790 -105.1918 -116.2587 5.2519 2.2933 0.4036

JOB |

Energies

Energy Value Units
SCF Done: -883.391732859 Eh
Zero-point correction 0.320360 Eh
Thermal correction to Energy 0.340730 Eh
Thermal correction to Enthalpy 0.341675 Eh
Thermal correction to Gibbs Free Energy 0.266204 Eh
Sum of electronic and zero-point Energies -883.071373 Eh
Sum of electronic and thermal Energies -883.051003 Eh
Sum of electronic and thermal Enthalpies -883.050058 Eh
Sum of electronic and thermal Free Energies -883.125529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1250 1.0038 -0.2842 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6137 -107.2512 -116.4397 5.2136 1.1787 -0.8709

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