GENERAL INFO

Title: 000160771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -735.441048808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6939 -0.3644 -0.4851 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6990 -101.8381 -103.1919 -2.1700 -1.2875 -2.7513

JOB |

Energies

Energy Value Units
SCF Done: -735.441022294 Eh
Zero-point correction 0.358929 Eh
Thermal correction to Energy 0.376051 Eh
Thermal correction to Enthalpy 0.376995 Eh
Thermal correction to Gibbs Free Energy 0.316371 Eh
Sum of electronic and zero-point Energies -735.082093 Eh
Sum of electronic and thermal Energies -735.064971 Eh
Sum of electronic and thermal Enthalpies -735.064027 Eh
Sum of electronic and thermal Free Energies -735.124651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6479 -0.5299 0.4895 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1449 -102.5500 -102.8395 2.3998 -0.9625 2.9207

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