GENERAL INFO

Title: 000299186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.988951500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1053 1.8674 1.2800 2.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8229 -87.9828 -100.2715 -6.4106 0.5854 0.0984

JOB |

Energies

Energy Value Units
SCF Done: -694.988949121 Eh
Zero-point correction 0.302268 Eh
Thermal correction to Energy 0.321166 Eh
Thermal correction to Enthalpy 0.322111 Eh
Thermal correction to Gibbs Free Energy 0.255549 Eh
Sum of electronic and zero-point Energies -694.686681 Eh
Sum of electronic and thermal Energies -694.667783 Eh
Sum of electronic and thermal Enthalpies -694.666839 Eh
Sum of electronic and thermal Free Energies -694.733400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 -1.8770 1.2639 2.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7241 -88.1671 -100.2743 -6.4901 -0.6454 0.0689

Report data Creative Commons License
This HTML file Creative Commons License