GENERAL INFO

Title: 000295533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189788
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: -1181.83373456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0009 0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3936 -158.3915 -143.9826 0.0138 -20.1942 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -1181.83373438 Eh
Zero-point correction 0.340858 Eh
Thermal correction to Energy 0.363690 Eh
Thermal correction to Enthalpy 0.364634 Eh
Thermal correction to Gibbs Free Energy 0.287176 Eh
Sum of electronic and zero-point Energies -1181.492877 Eh
Sum of electronic and thermal Energies -1181.470045 Eh
Sum of electronic and thermal Enthalpies -1181.469100 Eh
Sum of electronic and thermal Free Energies -1181.546559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3852 -143.9910 -158.3918 -20.1836 -0.0086 -0.0145

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