GENERAL INFO

Title: 000054476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -837.657601734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5076 2.6057 -0.9194 5.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3319 -101.7638 -115.2036 8.9766 1.0381 -0.5857

JOB |

Energies

Energy Value Units
SCF Done: -837.657615095 Eh
Zero-point correction 0.236818 Eh
Thermal correction to Energy 0.252018 Eh
Thermal correction to Enthalpy 0.252962 Eh
Thermal correction to Gibbs Free Energy 0.192532 Eh
Sum of electronic and zero-point Energies -837.420797 Eh
Sum of electronic and thermal Energies -837.405597 Eh
Sum of electronic and thermal Enthalpies -837.404653 Eh
Sum of electronic and thermal Free Energies -837.465083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5189 -2.5616 0.9858 5.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1642 -101.8835 -115.2000 -8.9930 -0.6328 -1.1048

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