GENERAL INFO

Title: 000252738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.875121218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6925 0.5787 -2.1184 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3796 -83.4074 -94.3170 -0.5619 7.5355 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -619.875101153 Eh
Zero-point correction 0.299445 Eh
Thermal correction to Energy 0.317102 Eh
Thermal correction to Enthalpy 0.318046 Eh
Thermal correction to Gibbs Free Energy 0.254661 Eh
Sum of electronic and zero-point Energies -619.575656 Eh
Sum of electronic and thermal Energies -619.557999 Eh
Sum of electronic and thermal Enthalpies -619.557055 Eh
Sum of electronic and thermal Free Energies -619.620440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7053 -0.4810 2.1265 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1845 -83.3148 -94.5091 0.0502 -7.5125 -0.2289

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