GENERAL INFO

Title: 000260863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4
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: -1181.78262251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -2.0711 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6077 -150.2990 -148.1924 -0.0281 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1181.78265548 Eh
Zero-point correction 0.338009 Eh
Thermal correction to Energy 0.361719 Eh
Thermal correction to Enthalpy 0.362663 Eh
Thermal correction to Gibbs Free Energy 0.282750 Eh
Sum of electronic and zero-point Energies -1181.444646 Eh
Sum of electronic and thermal Energies -1181.420936 Eh
Sum of electronic and thermal Enthalpies -1181.419992 Eh
Sum of electronic and thermal Free Energies -1181.499905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.0712 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6162 -150.2888 -148.3775 -0.5461 0.0006 -0.0005

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