GENERAL INFO

Title: 000086015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53884
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: -540.375368787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4649 0.7778 1.5028 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5078 -73.0831 -74.7689 -1.4299 -2.5403 -4.1690

JOB |

Energies

Energy Value Units
SCF Done: -540.375411483 Eh
Zero-point correction 0.236148 Eh
Thermal correction to Energy 0.250967 Eh
Thermal correction to Enthalpy 0.251912 Eh
Thermal correction to Gibbs Free Energy 0.192228 Eh
Sum of electronic and zero-point Energies -540.139263 Eh
Sum of electronic and thermal Energies -540.124444 Eh
Sum of electronic and thermal Enthalpies -540.123500 Eh
Sum of electronic and thermal Free Energies -540.183184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4587 0.0560 -1.6967 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3765 -70.1286 -77.8565 0.1000 -2.8105 1.9895

Report data Creative Commons License
This HTML file Creative Commons License