GENERAL INFO

Title: 000053050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -802.988281851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0102 -2.3708 -2.5734 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4615 -110.2201 -109.4929 -6.2213 -6.4290 -6.2394

JOB |

Energies

Energy Value Units
SCF Done: -802.988374651 Eh
Zero-point correction 0.284569 Eh
Thermal correction to Energy 0.300536 Eh
Thermal correction to Enthalpy 0.301480 Eh
Thermal correction to Gibbs Free Energy 0.238612 Eh
Sum of electronic and zero-point Energies -802.703806 Eh
Sum of electronic and thermal Energies -802.687839 Eh
Sum of electronic and thermal Enthalpies -802.686895 Eh
Sum of electronic and thermal Free Energies -802.749763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1427 -2.2269 2.5426 4.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0610 -109.3945 -109.3980 6.3395 -6.6671 5.7380

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