GENERAL INFO

Title: 000267000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.575260224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 2.5404 -3.3306 4.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6822 -73.0592 -78.3388 0.3446 -0.9372 4.4891

JOB |

Energies

Energy Value Units
SCF Done: -541.575346981 Eh
Zero-point correction 0.263437 Eh
Thermal correction to Energy 0.276246 Eh
Thermal correction to Enthalpy 0.277190 Eh
Thermal correction to Gibbs Free Energy 0.224943 Eh
Sum of electronic and zero-point Energies -541.311910 Eh
Sum of electronic and thermal Energies -541.299101 Eh
Sum of electronic and thermal Enthalpies -541.298157 Eh
Sum of electronic and thermal Free Energies -541.350404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 2.6575 -3.2145 4.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6674 -73.9936 -77.8276 -0.3542 -0.3446 5.0503

Report data Creative Commons License
This HTML file Creative Commons License