GENERAL INFO

Title: 000268158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164628
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: -959.477527629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0676 1.8134 -1.2958 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4981 -110.7408 -128.9678 -2.2593 8.5062 6.4176

JOB |

Energies

Energy Value Units
SCF Done: -959.477564519 Eh
Zero-point correction 0.332476 Eh
Thermal correction to Energy 0.352784 Eh
Thermal correction to Enthalpy 0.353728 Eh
Thermal correction to Gibbs Free Energy 0.282354 Eh
Sum of electronic and zero-point Energies -959.145089 Eh
Sum of electronic and thermal Energies -959.124780 Eh
Sum of electronic and thermal Enthalpies -959.123836 Eh
Sum of electronic and thermal Free Energies -959.195210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 -1.5046 -1.6441 2.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7083 -108.6220 -131.4177 -0.7489 -8.4259 -1.5210

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