GENERAL INFO

Title: 000257622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.314722702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5971 0.7036 0.9474 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3152 -68.5380 -71.9381 -2.4186 -1.8863 0.1540

JOB |

Energies

Energy Value Units
SCF Done: -503.314717614 Eh
Zero-point correction 0.244158 Eh
Thermal correction to Energy 0.255446 Eh
Thermal correction to Enthalpy 0.256390 Eh
Thermal correction to Gibbs Free Energy 0.207297 Eh
Sum of electronic and zero-point Energies -503.070559 Eh
Sum of electronic and thermal Energies -503.059272 Eh
Sum of electronic and thermal Enthalpies -503.058327 Eh
Sum of electronic and thermal Free Energies -503.107420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6028 -0.6752 0.9403 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7301 -68.5098 -71.9160 -2.3187 1.8743 -0.1979

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