GENERAL INFO

Title: 000284592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.426020167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0883 4.3754 2.8582 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5878 -81.8889 -73.0744 1.6723 1.7481 -5.7825

JOB |

Energies

Energy Value Units
SCF Done: -540.425990304 Eh
Zero-point correction 0.242347 Eh
Thermal correction to Energy 0.253864 Eh
Thermal correction to Enthalpy 0.254808 Eh
Thermal correction to Gibbs Free Energy 0.206030 Eh
Sum of electronic and zero-point Energies -540.183643 Eh
Sum of electronic and thermal Energies -540.172127 Eh
Sum of electronic and thermal Enthalpies -540.171182 Eh
Sum of electronic and thermal Free Energies -540.219961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2661 -4.2909 2.9732 5.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4686 -82.0698 -73.4530 1.0596 -1.4915 6.2419

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