GENERAL INFO

Title: 000192053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114752
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: -802.920138647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7600 -1.4292 -2.3181 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9701 -109.8804 -112.2952 7.5425 10.4301 5.4594

JOB |

Energies

Energy Value Units
SCF Done: -802.920088743 Eh
Zero-point correction 0.278733 Eh
Thermal correction to Energy 0.296329 Eh
Thermal correction to Enthalpy 0.297273 Eh
Thermal correction to Gibbs Free Energy 0.230679 Eh
Sum of electronic and zero-point Energies -802.641356 Eh
Sum of electronic and thermal Energies -802.623760 Eh
Sum of electronic and thermal Enthalpies -802.622816 Eh
Sum of electronic and thermal Free Energies -802.689410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8874 -2.5859 0.0912 3.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9878 -104.4842 -115.8171 -12.4108 0.1273 1.9041

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