GENERAL INFO

Title: 000118156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -659.370509786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 1.4267 1.1342 1.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9792 -95.0364 -94.9580 0.3218 -2.9845 -6.5866

JOB |

Energies

Energy Value Units
SCF Done: -659.370564785 Eh
Zero-point correction 0.346638 Eh
Thermal correction to Energy 0.363255 Eh
Thermal correction to Enthalpy 0.364199 Eh
Thermal correction to Gibbs Free Energy 0.301693 Eh
Sum of electronic and zero-point Energies -659.023927 Eh
Sum of electronic and thermal Energies -659.007310 Eh
Sum of electronic and thermal Enthalpies -659.006366 Eh
Sum of electronic and thermal Free Energies -659.068871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4014 -1.2576 -1.2771 1.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2240 -93.5679 -96.2836 -1.1186 2.0372 -6.8492

Report data Creative Commons License
This HTML file Creative Commons License