GENERAL INFO

Title: 000299516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O
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: -734.028779349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0553 1.5923 -0.8196 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3214 -102.2419 -102.1468 7.7217 -2.5118 2.6092

JOB |

Energies

Energy Value Units
SCF Done: -734.028734972 Eh
Zero-point correction 0.320204 Eh
Thermal correction to Energy 0.337467 Eh
Thermal correction to Enthalpy 0.338411 Eh
Thermal correction to Gibbs Free Energy 0.274277 Eh
Sum of electronic and zero-point Energies -733.708531 Eh
Sum of electronic and thermal Energies -733.691268 Eh
Sum of electronic and thermal Enthalpies -733.690324 Eh
Sum of electronic and thermal Free Energies -733.754458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -1.4567 -1.0739 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0324 -100.0401 -104.1819 6.2727 4.2103 -2.6950

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