GENERAL INFO

Title: 000293701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -599.038796315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9005 -0.5809 -0.4769 2.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8311 -88.7580 -85.9994 0.2195 -0.8410 -0.3916

JOB |

Energies

Energy Value Units
SCF Done: -599.038746743 Eh
Zero-point correction 0.308899 Eh
Thermal correction to Energy 0.323969 Eh
Thermal correction to Enthalpy 0.324913 Eh
Thermal correction to Gibbs Free Energy 0.265515 Eh
Sum of electronic and zero-point Energies -598.729848 Eh
Sum of electronic and thermal Energies -598.714778 Eh
Sum of electronic and thermal Enthalpies -598.713833 Eh
Sum of electronic and thermal Free Energies -598.773231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8692 0.7053 0.4312 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0059 -88.7238 -85.9644 0.3793 0.8268 -0.1111

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