GENERAL INFO

Title: 000048672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.671632799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2924 6.6918 2.4032 8.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8574 -73.0099 -108.7587 -16.6491 -5.2870 -6.2740

JOB |

Energies

Energy Value Units
SCF Done: -879.671613658 Eh
Zero-point correction 0.320998 Eh
Thermal correction to Energy 0.339715 Eh
Thermal correction to Enthalpy 0.340660 Eh
Thermal correction to Gibbs Free Energy 0.273226 Eh
Sum of electronic and zero-point Energies -879.350615 Eh
Sum of electronic and thermal Energies -879.331898 Eh
Sum of electronic and thermal Enthalpies -879.330954 Eh
Sum of electronic and thermal Free Energies -879.398387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4557 -4.3471 2.7254 8.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7660 -77.4742 -111.5828 -10.4656 0.5911 0.4496

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