GENERAL INFO

Title: 000209574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -692.366228617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7775 -3.2979 0.5720 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4028 -100.9664 -100.1474 -2.0697 0.0764 -2.1685

JOB |

Energies

Energy Value Units
SCF Done: -692.366172448 Eh
Zero-point correction 0.329746 Eh
Thermal correction to Energy 0.347836 Eh
Thermal correction to Enthalpy 0.348780 Eh
Thermal correction to Gibbs Free Energy 0.282114 Eh
Sum of electronic and zero-point Energies -692.036426 Eh
Sum of electronic and thermal Energies -692.018337 Eh
Sum of electronic and thermal Enthalpies -692.017392 Eh
Sum of electronic and thermal Free Energies -692.084059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0038 3.1614 -0.5949 3.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8070 -99.5103 -101.4775 -1.3642 0.6245 1.7458

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