GENERAL INFO

Title: 000268731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.42412529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 2.0258 -0.7384 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1699 -131.6279 -136.2090 2.8619 3.4387 -3.6696

JOB |

Energies

Energy Value Units
SCF Done: -1029.42409322 Eh
Zero-point correction 0.303770 Eh
Thermal correction to Energy 0.323186 Eh
Thermal correction to Enthalpy 0.324130 Eh
Thermal correction to Gibbs Free Energy 0.252499 Eh
Sum of electronic and zero-point Energies -1029.120323 Eh
Sum of electronic and thermal Energies -1029.100907 Eh
Sum of electronic and thermal Enthalpies -1029.099963 Eh
Sum of electronic and thermal Free Energies -1029.171594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -2.0214 -0.7586 2.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1760 -131.5961 -136.0430 2.9950 -3.3824 3.7605

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