GENERAL INFO

Title: 000280727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176394
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: -540.380346220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2636 3.0722 0.4250 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6068 -76.9924 -73.6017 2.6810 -1.4907 -2.4134

JOB |

Energies

Energy Value Units
SCF Done: -540.380346653 Eh
Zero-point correction 0.238121 Eh
Thermal correction to Energy 0.251390 Eh
Thermal correction to Enthalpy 0.252334 Eh
Thermal correction to Gibbs Free Energy 0.198948 Eh
Sum of electronic and zero-point Energies -540.142226 Eh
Sum of electronic and thermal Energies -540.128957 Eh
Sum of electronic and thermal Enthalpies -540.128013 Eh
Sum of electronic and thermal Free Energies -540.181399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3999 -2.9136 -0.7036 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0851 -76.3792 -73.9737 -2.8731 0.9627 -2.9590

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