GENERAL INFO

Title: 000025208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.187424895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4171 -1.1492 1.1171 5.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5016 -75.2696 -68.0919 -0.6888 2.7490 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -539.187401966 Eh
Zero-point correction 0.216660 Eh
Thermal correction to Energy 0.228688 Eh
Thermal correction to Enthalpy 0.229632 Eh
Thermal correction to Gibbs Free Energy 0.180064 Eh
Sum of electronic and zero-point Energies -538.970742 Eh
Sum of electronic and thermal Energies -538.958714 Eh
Sum of electronic and thermal Enthalpies -538.957770 Eh
Sum of electronic and thermal Free Energies -539.007338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3380 -1.4543 1.1431 5.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3005 -75.3626 -68.0840 -1.2555 2.8474 -0.0467

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