GENERAL INFO

Title: 000006929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3245
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: -735.445301512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 1.4420 -0.3110 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8781 -90.0900 -108.4983 -8.0275 -0.3092 -1.8246

JOB |

Energies

Energy Value Units
SCF Done: -735.445326771 Eh
Zero-point correction 0.354206 Eh
Thermal correction to Energy 0.373223 Eh
Thermal correction to Enthalpy 0.374167 Eh
Thermal correction to Gibbs Free Energy 0.309565 Eh
Sum of electronic and zero-point Energies -735.091121 Eh
Sum of electronic and thermal Energies -735.072104 Eh
Sum of electronic and thermal Enthalpies -735.071160 Eh
Sum of electronic and thermal Free Energies -735.135761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1905 1.1812 -0.4021 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1702 -86.9270 -108.3447 -4.9660 -0.8466 -1.9707

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