GENERAL INFO

Title: 000148893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79899
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: -803.002929416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 3.2048 -0.0314 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5266 -101.9062 -117.7269 14.7835 -0.1120 0.0727

JOB |

Energies

Energy Value Units
SCF Done: -803.002931001 Eh
Zero-point correction 0.282507 Eh
Thermal correction to Energy 0.299350 Eh
Thermal correction to Enthalpy 0.300294 Eh
Thermal correction to Gibbs Free Energy 0.236722 Eh
Sum of electronic and zero-point Energies -802.720424 Eh
Sum of electronic and thermal Energies -802.703581 Eh
Sum of electronic and thermal Enthalpies -802.702637 Eh
Sum of electronic and thermal Free Energies -802.766209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5474 3.1858 0.0319 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9942 -101.9721 -117.7268 -13.9781 -0.1182 -0.0676

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