GENERAL INFO

Title: 000297395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187133
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: -959.465196885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1229 1.4136 -1.4186 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5933 -105.2724 -125.6220 13.7567 -15.2317 2.6678

JOB |

Energies

Energy Value Units
SCF Done: -959.465180922 Eh
Zero-point correction 0.331474 Eh
Thermal correction to Energy 0.352671 Eh
Thermal correction to Enthalpy 0.353615 Eh
Thermal correction to Gibbs Free Energy 0.278666 Eh
Sum of electronic and zero-point Energies -959.133707 Eh
Sum of electronic and thermal Energies -959.112510 Eh
Sum of electronic and thermal Enthalpies -959.111566 Eh
Sum of electronic and thermal Free Energies -959.186514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0804 1.5588 -1.3260 2.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4348 -104.8847 -125.2215 14.3574 -14.4662 3.4976

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