GENERAL INFO

Title: 000066573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -799.564230816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7655 3.7532 -0.3363 8.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2416 -89.8522 -107.9307 -3.6731 0.7209 -1.5228

JOB |

Energies

Energy Value Units
SCF Done: -799.564255487 Eh
Zero-point correction 0.230740 Eh
Thermal correction to Energy 0.245378 Eh
Thermal correction to Enthalpy 0.246322 Eh
Thermal correction to Gibbs Free Energy 0.188317 Eh
Sum of electronic and zero-point Energies -799.333515 Eh
Sum of electronic and thermal Energies -799.318878 Eh
Sum of electronic and thermal Enthalpies -799.317934 Eh
Sum of electronic and thermal Free Energies -799.375938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9466 3.3488 -0.3743 8.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2215 -89.9878 -107.9123 -2.2630 0.5954 -1.6465

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