GENERAL INFO

Title: 000220067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128410
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: -541.591131144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5187 2.3804 -3.6902 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5908 -75.4150 -75.2125 2.0813 5.2993 4.2996

JOB |

Energies

Energy Value Units
SCF Done: -541.591164493 Eh
Zero-point correction 0.258392 Eh
Thermal correction to Energy 0.273941 Eh
Thermal correction to Enthalpy 0.274886 Eh
Thermal correction to Gibbs Free Energy 0.214053 Eh
Sum of electronic and zero-point Energies -541.332773 Eh
Sum of electronic and thermal Energies -541.317223 Eh
Sum of electronic and thermal Enthalpies -541.316279 Eh
Sum of electronic and thermal Free Energies -541.377111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 -2.4195 3.6678 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6461 -75.7302 -76.4217 -2.2051 -5.9349 3.9541

Report data Creative Commons License
This HTML file Creative Commons License