GENERAL INFO

Title: 000023433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16075
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: -540.331000738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3515 1.2470 -0.0233 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0807 -78.0835 -72.2058 4.4559 -0.0457 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -540.331003213 Eh
Zero-point correction 0.236024 Eh
Thermal correction to Energy 0.251191 Eh
Thermal correction to Enthalpy 0.252135 Eh
Thermal correction to Gibbs Free Energy 0.190717 Eh
Sum of electronic and zero-point Energies -540.094979 Eh
Sum of electronic and thermal Energies -540.079812 Eh
Sum of electronic and thermal Enthalpies -540.078868 Eh
Sum of electronic and thermal Free Energies -540.140286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 -1.2411 0.0363 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5281 -78.1101 -72.2091 -4.2007 0.0879 0.1522

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