GENERAL INFO

Title: 000010346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.309440201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4565 -1.9318 0.2428 1.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5770 -101.9594 -102.6479 4.6444 0.3909 0.4792

JOB |

Energies

Energy Value Units
SCF Done: -660.309502676 Eh
Zero-point correction 0.350806 Eh
Thermal correction to Energy 0.369280 Eh
Thermal correction to Enthalpy 0.370224 Eh
Thermal correction to Gibbs Free Energy 0.307054 Eh
Sum of electronic and zero-point Energies -659.958697 Eh
Sum of electronic and thermal Energies -659.940223 Eh
Sum of electronic and thermal Enthalpies -659.939279 Eh
Sum of electronic and thermal Free Energies -660.002448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 -1.9510 -0.0673 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6130 -102.1121 -102.5911 -4.7451 0.1105 -0.1763

Report data Creative Commons License
This HTML file Creative Commons License