GENERAL INFO

Title: 000198208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.102752822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9312 -0.3842 -0.4926 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0052 -111.7579 -112.8476 2.0975 3.2753 -3.9710

JOB |

Energies

Energy Value Units
SCF Done: -878.102773737 Eh
Zero-point correction 0.283921 Eh
Thermal correction to Energy 0.302695 Eh
Thermal correction to Enthalpy 0.303639 Eh
Thermal correction to Gibbs Free Energy 0.234667 Eh
Sum of electronic and zero-point Energies -877.818853 Eh
Sum of electronic and thermal Energies -877.800079 Eh
Sum of electronic and thermal Enthalpies -877.799135 Eh
Sum of electronic and thermal Free Energies -877.868106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9301 -0.1511 0.6199 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1806 -109.3790 -115.3153 -0.9334 3.9943 2.7228

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