GENERAL INFO

Title: 000203133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120905
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: -729.262601835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1354 0.5440 3.3623 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4377 -103.1611 -112.0812 2.4168 -5.0861 -1.2100

JOB |

Energies

Energy Value Units
SCF Done: -729.262580570 Eh
Zero-point correction 0.316212 Eh
Thermal correction to Energy 0.332679 Eh
Thermal correction to Enthalpy 0.333623 Eh
Thermal correction to Gibbs Free Energy 0.269625 Eh
Sum of electronic and zero-point Energies -728.946368 Eh
Sum of electronic and thermal Energies -728.929902 Eh
Sum of electronic and thermal Enthalpies -728.928958 Eh
Sum of electronic and thermal Free Energies -728.992955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0434 -3.4482 -0.5291 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7211 -109.7787 -103.4509 -3.5854 1.1228 -0.9538

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