GENERAL INFO

Title: 000279111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175644
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: -635.924730796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3624 -0.1886 -3.4019 3.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8157 -88.4418 -88.8111 1.3823 3.4304 9.0209

JOB |

Energies

Energy Value Units
SCF Done: -635.924658990 Eh
Zero-point correction 0.292214 Eh
Thermal correction to Energy 0.308214 Eh
Thermal correction to Enthalpy 0.309159 Eh
Thermal correction to Gibbs Free Energy 0.247908 Eh
Sum of electronic and zero-point Energies -635.632445 Eh
Sum of electronic and thermal Energies -635.616445 Eh
Sum of electronic and thermal Enthalpies -635.615500 Eh
Sum of electronic and thermal Free Energies -635.676751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 -0.6309 3.3443 3.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7793 -92.6397 -84.4954 -0.5906 -2.7790 8.2646

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