GENERAL INFO

Title: 000266789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.450845561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 1.4917 0.5316 3.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6725 -119.7100 -120.0996 14.7622 7.7351 -3.4999

JOB |

Energies

Energy Value Units
SCF Done: -959.450868090 Eh
Zero-point correction 0.334474 Eh
Thermal correction to Energy 0.354480 Eh
Thermal correction to Enthalpy 0.355424 Eh
Thermal correction to Gibbs Free Energy 0.283903 Eh
Sum of electronic and zero-point Energies -959.116394 Eh
Sum of electronic and thermal Energies -959.096388 Eh
Sum of electronic and thermal Enthalpies -959.095444 Eh
Sum of electronic and thermal Free Energies -959.166965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7555 -1.6730 -0.1611 3.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0516 -118.8949 -120.7913 -14.8825 -5.8892 -4.5829

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