GENERAL INFO

Title: 000249299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153432
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: -960.695047520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7595 0.5720 -2.2585 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9581 -104.7450 -130.5090 2.5772 -7.5713 4.3920

JOB |

Energies

Energy Value Units
SCF Done: -960.694795790 Eh
Zero-point correction 0.356908 Eh
Thermal correction to Energy 0.376891 Eh
Thermal correction to Enthalpy 0.377836 Eh
Thermal correction to Gibbs Free Energy 0.306291 Eh
Sum of electronic and zero-point Energies -960.337888 Eh
Sum of electronic and thermal Energies -960.317904 Eh
Sum of electronic and thermal Enthalpies -960.316960 Eh
Sum of electronic and thermal Free Energies -960.388504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7190 -0.1777 -2.3696 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1681 -105.3773 -131.0418 -2.5720 -8.7677 3.7791

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