GENERAL INFO

Title: 000299921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O4
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: -960.616940543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8468 -5.0187 -1.5208 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4210 -146.2883 -126.3067 2.6233 -8.8483 2.4865

JOB |

Energies

Energy Value Units
SCF Done: -960.616885920 Eh
Zero-point correction 0.351921 Eh
Thermal correction to Energy 0.373761 Eh
Thermal correction to Enthalpy 0.374705 Eh
Thermal correction to Gibbs Free Energy 0.300839 Eh
Sum of electronic and zero-point Energies -960.264965 Eh
Sum of electronic and thermal Energies -960.243125 Eh
Sum of electronic and thermal Enthalpies -960.242181 Eh
Sum of electronic and thermal Free Energies -960.316047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3421 -4.9003 1.5484 5.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6691 -146.1038 -126.7201 -5.7407 -8.6194 -1.5404

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