GENERAL INFO

Title: 000017387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11762
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: -883.331414393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1176 5.7290 1.7611 6.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4599 -125.3120 -109.5170 -17.7036 4.5545 -0.5135

JOB |

Energies

Energy Value Units
SCF Done: -883.331375044 Eh
Zero-point correction 0.321879 Eh
Thermal correction to Energy 0.340240 Eh
Thermal correction to Enthalpy 0.341184 Eh
Thermal correction to Gibbs Free Energy 0.276075 Eh
Sum of electronic and zero-point Energies -883.009496 Eh
Sum of electronic and thermal Energies -882.991135 Eh
Sum of electronic and thermal Enthalpies -882.990191 Eh
Sum of electronic and thermal Free Energies -883.055300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5509 -5.3753 -2.0352 6.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5806 -122.1516 -109.4576 18.6010 -3.2384 -1.8571

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