GENERAL INFO

Title: 000113421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87615
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: -541.592953791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 1.9667 0.5234 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7230 -78.5882 -75.4830 5.4078 0.1266 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -541.592934166 Eh
Zero-point correction 0.258974 Eh
Thermal correction to Energy 0.274382 Eh
Thermal correction to Enthalpy 0.275326 Eh
Thermal correction to Gibbs Free Energy 0.214860 Eh
Sum of electronic and zero-point Energies -541.333960 Eh
Sum of electronic and thermal Energies -541.318552 Eh
Sum of electronic and thermal Enthalpies -541.317608 Eh
Sum of electronic and thermal Free Energies -541.378074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 -2.0331 -0.1162 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5812 -79.4130 -75.0313 -5.2123 0.9197 -0.8395

Report data Creative Commons License
This HTML file Creative Commons License