GENERAL INFO

Title: 000214598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.066158979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4983 0.0727 -0.0078 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9962 -112.2344 -133.7087 -0.0317 0.4789 -0.9895

JOB |

Energies

Energy Value Units
SCF Done: -953.066114882 Eh
Zero-point correction 0.276617 Eh
Thermal correction to Energy 0.294212 Eh
Thermal correction to Enthalpy 0.295156 Eh
Thermal correction to Gibbs Free Energy 0.229550 Eh
Sum of electronic and zero-point Energies -952.789498 Eh
Sum of electronic and thermal Energies -952.771903 Eh
Sum of electronic and thermal Enthalpies -952.770959 Eh
Sum of electronic and thermal Free Energies -952.836565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4961 0.1203 0.0154 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4609 -112.4154 -133.5223 -0.2600 0.1235 -2.2452

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