GENERAL INFO

Title: 000062349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.605865538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 4.5230 -2.4100 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4128 -83.7973 -73.8494 -2.6209 1.5951 4.0614

JOB |

Energies

Energy Value Units
SCF Done: -541.605858068 Eh
Zero-point correction 0.263018 Eh
Thermal correction to Energy 0.276139 Eh
Thermal correction to Enthalpy 0.277083 Eh
Thermal correction to Gibbs Free Energy 0.224409 Eh
Sum of electronic and zero-point Energies -541.342840 Eh
Sum of electronic and thermal Energies -541.329720 Eh
Sum of electronic and thermal Enthalpies -541.328775 Eh
Sum of electronic and thermal Free Energies -541.381449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 -4.5274 -2.4017 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2900 -84.2375 -73.6805 -2.4256 -1.5584 -4.0156

Report data Creative Commons License
This HTML file Creative Commons License