GENERAL INFO

Title: 000112526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.173303220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 1.1540 -0.6221 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6909 -65.4008 -68.1373 2.9313 -3.8257 1.1952

JOB |

Energies

Energy Value Units
SCF Done: -465.173299794 Eh
Zero-point correction 0.229724 Eh
Thermal correction to Energy 0.243581 Eh
Thermal correction to Enthalpy 0.244525 Eh
Thermal correction to Gibbs Free Energy 0.189523 Eh
Sum of electronic and zero-point Energies -464.943575 Eh
Sum of electronic and thermal Energies -464.929719 Eh
Sum of electronic and thermal Enthalpies -464.928775 Eh
Sum of electronic and thermal Free Energies -464.983776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9892 -1.1956 -0.5201 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5654 -65.4989 -67.9042 3.1835 3.3836 -1.3980

Report data Creative Commons License
This HTML file Creative Commons License