GENERAL INFO

Title: 000122464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91920
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: -465.248070321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 -3.3931 -0.5954 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5221 -73.0258 -67.7462 -4.0447 0.7427 -0.7361

JOB |

Energies

Energy Value Units
SCF Done: -465.248045110 Eh
Zero-point correction 0.234524 Eh
Thermal correction to Energy 0.246988 Eh
Thermal correction to Enthalpy 0.247933 Eh
Thermal correction to Gibbs Free Energy 0.194304 Eh
Sum of electronic and zero-point Energies -465.013521 Eh
Sum of electronic and thermal Energies -465.001057 Eh
Sum of electronic and thermal Enthalpies -465.000113 Eh
Sum of electronic and thermal Free Energies -465.053741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3728 -3.3878 -0.2947 3.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8843 -73.4194 -67.6604 -3.9137 0.9524 -0.0638

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