GENERAL INFO

Title: 000056537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -691.180026900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9800 0.9758 2.8117 4.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7012 -91.2201 -100.2248 6.9649 4.9110 -4.6214

JOB |

Energies

Energy Value Units
SCF Done: -691.180039548 Eh
Zero-point correction 0.307888 Eh
Thermal correction to Energy 0.325239 Eh
Thermal correction to Enthalpy 0.326183 Eh
Thermal correction to Gibbs Free Energy 0.260968 Eh
Sum of electronic and zero-point Energies -690.872151 Eh
Sum of electronic and thermal Energies -690.854801 Eh
Sum of electronic and thermal Enthalpies -690.853856 Eh
Sum of electronic and thermal Free Energies -690.919072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9479 1.0811 2.8187 4.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2053 -91.8656 -99.8843 7.1926 3.8639 -4.9915

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