GENERAL INFO

Title: 000155007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97255
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: -540.352893155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 3.8925 -0.1769 3.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8393 -78.2024 -73.2521 -2.4841 -2.8808 -0.7588

JOB |

Energies

Energy Value Units
SCF Done: -540.352861837 Eh
Zero-point correction 0.237236 Eh
Thermal correction to Energy 0.250686 Eh
Thermal correction to Enthalpy 0.251630 Eh
Thermal correction to Gibbs Free Energy 0.197195 Eh
Sum of electronic and zero-point Energies -540.115625 Eh
Sum of electronic and thermal Energies -540.102176 Eh
Sum of electronic and thermal Enthalpies -540.101232 Eh
Sum of electronic and thermal Free Energies -540.155667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 -3.9380 -0.3076 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0564 -78.1614 -72.6320 -3.8533 3.5029 0.0630

Report data Creative Commons License
This HTML file Creative Commons License