GENERAL INFO

Title: 000066150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.810414675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6516 0.5598 0.0758 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4288 -85.1922 -86.5683 1.0402 1.9383 2.5932

JOB |

Energies

Energy Value Units
SCF Done: -597.810404509 Eh
Zero-point correction 0.285606 Eh
Thermal correction to Energy 0.300815 Eh
Thermal correction to Enthalpy 0.301759 Eh
Thermal correction to Gibbs Free Energy 0.241615 Eh
Sum of electronic and zero-point Energies -597.524799 Eh
Sum of electronic and thermal Energies -597.509590 Eh
Sum of electronic and thermal Enthalpies -597.508646 Eh
Sum of electronic and thermal Free Energies -597.568790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6501 0.5620 0.0919 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1938 -85.2514 -86.5214 1.1270 1.9450 2.5977

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