GENERAL INFO

Title: 000244703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O
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: -772.056309843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 1.2750 0.9531 1.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3712 -104.5097 -114.3948 -1.8329 -5.5451 1.5272

JOB |

Energies

Energy Value Units
SCF Done: -772.056287188 Eh
Zero-point correction 0.325818 Eh
Thermal correction to Energy 0.344030 Eh
Thermal correction to Enthalpy 0.344974 Eh
Thermal correction to Gibbs Free Energy 0.276098 Eh
Sum of electronic and zero-point Energies -771.730469 Eh
Sum of electronic and thermal Energies -771.712258 Eh
Sum of electronic and thermal Enthalpies -771.711313 Eh
Sum of electronic and thermal Free Energies -771.780189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 1.3425 -0.8599 1.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4871 -104.5797 -114.1423 2.0351 -5.6400 -0.8701

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