GENERAL INFO

Title: 000176098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106866
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: -883.289261206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5688 -1.4176 -1.6611 4.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6464 -130.3548 -112.5563 18.7667 6.5720 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -883.289251295 Eh
Zero-point correction 0.317171 Eh
Thermal correction to Energy 0.336868 Eh
Thermal correction to Enthalpy 0.337812 Eh
Thermal correction to Gibbs Free Energy 0.270738 Eh
Sum of electronic and zero-point Energies -882.972080 Eh
Sum of electronic and thermal Energies -882.952384 Eh
Sum of electronic and thermal Enthalpies -882.951440 Eh
Sum of electronic and thermal Free Energies -883.018513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5600 1.4977 -1.6090 4.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8989 -130.5968 -112.6230 19.0497 -6.0523 -0.5596

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