GENERAL INFO

Title: 000096839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.382890715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -2.6148 0.0012 2.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8211 -75.4897 -82.0391 -0.0093 3.5488 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -540.382927484 Eh
Zero-point correction 0.242094 Eh
Thermal correction to Energy 0.254033 Eh
Thermal correction to Enthalpy 0.254977 Eh
Thermal correction to Gibbs Free Energy 0.204848 Eh
Sum of electronic and zero-point Energies -540.140834 Eh
Sum of electronic and thermal Energies -540.128895 Eh
Sum of electronic and thermal Enthalpies -540.127950 Eh
Sum of electronic and thermal Free Energies -540.178079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 2.6149 -0.0008 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6942 -76.0020 -82.1651 -0.0012 -3.2454 -0.0259

Report data Creative Commons License
This HTML file Creative Commons License