GENERAL INFO

Title: 000119088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89272
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: -878.110930392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2303 2.3388 -3.2050 6.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8310 -108.1535 -120.2766 -4.8198 6.5589 4.5973

JOB |

Energies

Energy Value Units
SCF Done: -878.110925764 Eh
Zero-point correction 0.286722 Eh
Thermal correction to Energy 0.304085 Eh
Thermal correction to Enthalpy 0.305029 Eh
Thermal correction to Gibbs Free Energy 0.241921 Eh
Sum of electronic and zero-point Energies -877.824203 Eh
Sum of electronic and thermal Energies -877.806841 Eh
Sum of electronic and thermal Enthalpies -877.805897 Eh
Sum of electronic and thermal Free Energies -877.869004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 2.4283 3.2382 6.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6836 -108.5885 -120.4985 4.7543 6.3835 -4.7211

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