GENERAL INFO

Title: 000228658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.928958570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2134 3.6479 1.6275 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7681 -97.2984 -93.9187 3.4937 -2.0482 -2.1296

JOB |

Energies

Energy Value Units
SCF Done: -635.928969076 Eh
Zero-point correction 0.291292 Eh
Thermal correction to Energy 0.306991 Eh
Thermal correction to Enthalpy 0.307935 Eh
Thermal correction to Gibbs Free Energy 0.245235 Eh
Sum of electronic and zero-point Energies -635.637677 Eh
Sum of electronic and thermal Energies -635.621979 Eh
Sum of electronic and thermal Enthalpies -635.621034 Eh
Sum of electronic and thermal Free Energies -635.683734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 3.6138 1.6850 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1660 -97.1779 -94.0664 4.7864 -1.8952 -2.4776

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