GENERAL INFO

Title: 000162468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101344
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: -802.968627245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4344 2.8879 -1.1543 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0157 -100.9924 -118.0699 19.9268 -1.6586 2.2795

JOB |

Energies

Energy Value Units
SCF Done: -802.968628192 Eh
Zero-point correction 0.281163 Eh
Thermal correction to Energy 0.298321 Eh
Thermal correction to Enthalpy 0.299265 Eh
Thermal correction to Gibbs Free Energy 0.234791 Eh
Sum of electronic and zero-point Energies -802.687465 Eh
Sum of electronic and thermal Energies -802.670308 Eh
Sum of electronic and thermal Enthalpies -802.669363 Eh
Sum of electronic and thermal Free Energies -802.733837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4202 2.8809 -1.1767 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7043 -101.2620 -118.1205 19.5659 -1.6852 2.1748

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