GENERAL INFO

Title: 000124125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 3
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: -886.694907404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6022 0.1254 -0.1380 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0033 -119.2472 -123.7739 23.7687 -2.9937 -1.0348

JOB |

Energies

Energy Value Units
SCF Done: -886.694869739 Eh
Zero-point correction 0.370502 Eh
Thermal correction to Energy 0.393079 Eh
Thermal correction to Enthalpy 0.394023 Eh
Thermal correction to Gibbs Free Energy 0.315271 Eh
Sum of electronic and zero-point Energies -886.324368 Eh
Sum of electronic and thermal Energies -886.301791 Eh
Sum of electronic and thermal Enthalpies -886.300846 Eh
Sum of electronic and thermal Free Energies -886.379598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6025 0.1522 0.0995 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3245 -118.8060 -123.9666 -24.1816 -0.3189 0.3643

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