GENERAL INFO

Title: 000170657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.766083130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 1.6546 -2.4137 2.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3939 -92.6198 -85.7831 1.7696 -2.9864 6.3765

JOB |

Energies

Energy Value Units
SCF Done: -581.766145031 Eh
Zero-point correction 0.294063 Eh
Thermal correction to Energy 0.310255 Eh
Thermal correction to Enthalpy 0.311200 Eh
Thermal correction to Gibbs Free Energy 0.249588 Eh
Sum of electronic and zero-point Energies -581.472082 Eh
Sum of electronic and thermal Energies -581.455890 Eh
Sum of electronic and thermal Enthalpies -581.454946 Eh
Sum of electronic and thermal Free Energies -581.516557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0608 -1.4602 2.5355 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2082 -91.3944 -87.3546 -1.4976 2.9117 6.8140

Report data Creative Commons License
This HTML file Creative Commons License