GENERAL INFO

Title: 000092569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59903
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: -541.595870855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 1.5723 0.1923 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4411 -78.2575 -74.3692 4.4348 0.1600 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -541.595908224 Eh
Zero-point correction 0.259354 Eh
Thermal correction to Energy 0.274801 Eh
Thermal correction to Enthalpy 0.275745 Eh
Thermal correction to Gibbs Free Energy 0.215041 Eh
Sum of electronic and zero-point Energies -541.336554 Eh
Sum of electronic and thermal Energies -541.321107 Eh
Sum of electronic and thermal Enthalpies -541.320163 Eh
Sum of electronic and thermal Free Energies -541.380868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 -1.5838 0.0092 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3266 -78.3866 -74.2534 -4.5710 0.1417 0.0156

Report data Creative Commons License
This HTML file Creative Commons License