GENERAL INFO

Title: 000019400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12899
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: -691.182155613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6342 -3.6167 1.1798 3.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4950 -93.6792 -100.4999 -0.5269 -0.8227 -1.3612

JOB |

Energies

Energy Value Units
SCF Done: -691.182122310 Eh
Zero-point correction 0.307984 Eh
Thermal correction to Energy 0.324478 Eh
Thermal correction to Enthalpy 0.325423 Eh
Thermal correction to Gibbs Free Energy 0.261745 Eh
Sum of electronic and zero-point Energies -690.874138 Eh
Sum of electronic and thermal Energies -690.857644 Eh
Sum of electronic and thermal Enthalpies -690.856700 Eh
Sum of electronic and thermal Free Energies -690.920377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 -3.7611 0.5844 3.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2030 -93.4401 -100.8534 -1.4907 -1.1321 0.2231

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