GENERAL INFO

Title: 000106918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 2
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: -811.594637570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3603 1.3116 0.6777 2.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1663 -115.7970 -112.5086 4.1110 -1.0555 -1.5765

JOB |

Energies

Energy Value Units
SCF Done: -811.594645001 Eh
Zero-point correction 0.369511 Eh
Thermal correction to Energy 0.388054 Eh
Thermal correction to Enthalpy 0.388998 Eh
Thermal correction to Gibbs Free Energy 0.322247 Eh
Sum of electronic and zero-point Energies -811.225134 Eh
Sum of electronic and thermal Energies -811.206591 Eh
Sum of electronic and thermal Enthalpies -811.205647 Eh
Sum of electronic and thermal Free Energies -811.272398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1692 1.2357 -1.0667 2.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6623 -115.3190 -113.7483 -3.2049 0.0440 2.1781

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