GENERAL INFO

Title: 000261260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.342991455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6343 -3.1489 1.0439 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8116 -109.8007 -117.4169 5.3739 2.6371 -1.5065

JOB |

Energies

Energy Value Units
SCF Done: -884.342989125 Eh
Zero-point correction 0.333355 Eh
Thermal correction to Energy 0.350451 Eh
Thermal correction to Enthalpy 0.351396 Eh
Thermal correction to Gibbs Free Energy 0.289616 Eh
Sum of electronic and zero-point Energies -884.009634 Eh
Sum of electronic and thermal Energies -883.992538 Eh
Sum of electronic and thermal Enthalpies -883.991594 Eh
Sum of electronic and thermal Free Energies -884.053374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6536 3.1176 1.0521 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2062 -109.9317 -117.4597 5.8176 -2.6754 1.4616

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