GENERAL INFO

Title: 000118052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -729.226762859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 0.8161 2.3665 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0270 -95.3255 -101.7655 0.5792 -6.5192 -1.7044

JOB |

Energies

Energy Value Units
SCF Done: -729.226725192 Eh
Zero-point correction 0.314540 Eh
Thermal correction to Energy 0.332019 Eh
Thermal correction to Enthalpy 0.332963 Eh
Thermal correction to Gibbs Free Energy 0.266999 Eh
Sum of electronic and zero-point Energies -728.912186 Eh
Sum of electronic and thermal Energies -728.894706 Eh
Sum of electronic and thermal Enthalpies -728.893762 Eh
Sum of electronic and thermal Free Energies -728.959727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8715 0.1897 2.1774 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3457 -95.7531 -103.0434 2.6285 2.9464 -2.3898

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