GENERAL INFO

Title: 000227152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.06745983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3652 -6.3994 -0.0026 8.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2288 -135.3131 -135.3060 -20.2714 0.0102 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1029.06744205 Eh
Zero-point correction 0.285633 Eh
Thermal correction to Energy 0.303296 Eh
Thermal correction to Enthalpy 0.304241 Eh
Thermal correction to Gibbs Free Energy 0.238875 Eh
Sum of electronic and zero-point Energies -1028.781809 Eh
Sum of electronic and thermal Energies -1028.764146 Eh
Sum of electronic and thermal Enthalpies -1028.763202 Eh
Sum of electronic and thermal Free Energies -1028.828567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0300 6.6661 -0.0026 8.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4971 -137.4353 -135.3053 -20.9267 -0.0097 0.0010

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