GENERAL INFO

Title: 000240940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O3
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: -1028.09485850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3669 -2.3411 1.5795 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4502 -123.2386 -130.5908 17.9646 -7.2296 3.3804

JOB |

Energies

Energy Value Units
SCF Done: -1028.09479244 Eh
Zero-point correction 0.281569 Eh
Thermal correction to Energy 0.299313 Eh
Thermal correction to Enthalpy 0.300257 Eh
Thermal correction to Gibbs Free Energy 0.233941 Eh
Sum of electronic and zero-point Energies -1027.813223 Eh
Sum of electronic and thermal Energies -1027.795480 Eh
Sum of electronic and thermal Enthalpies -1027.794535 Eh
Sum of electronic and thermal Free Energies -1027.860852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4556 -1.9797 1.8103 5.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8993 -121.5392 -131.3030 15.6028 -9.2595 1.9853

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