GENERAL INFO

Title: 000159051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96682
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: -541.586711849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 -1.2161 -2.7788 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4943 -68.2611 -76.3734 0.1939 -3.6320 0.4233

JOB |

Energies

Energy Value Units
SCF Done: -541.586677767 Eh
Zero-point correction 0.261911 Eh
Thermal correction to Energy 0.274970 Eh
Thermal correction to Enthalpy 0.275914 Eh
Thermal correction to Gibbs Free Energy 0.223827 Eh
Sum of electronic and zero-point Energies -541.324767 Eh
Sum of electronic and thermal Energies -541.311708 Eh
Sum of electronic and thermal Enthalpies -541.310764 Eh
Sum of electronic and thermal Free Energies -541.362851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8283 1.4084 2.6904 3.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5175 -68.2382 -76.4550 0.1278 3.6965 -0.1670

Report data Creative Commons License
This HTML file Creative Commons License