GENERAL INFO

Title: 000247782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O4
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: -1105.77892759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7901 0.9211 -0.8877 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2500 -133.2004 -140.7189 7.6094 -2.4412 -2.2694

JOB |

Energies

Energy Value Units
SCF Done: -1105.77884944 Eh
Zero-point correction 0.327875 Eh
Thermal correction to Energy 0.349546 Eh
Thermal correction to Enthalpy 0.350490 Eh
Thermal correction to Gibbs Free Energy 0.270791 Eh
Sum of electronic and zero-point Energies -1105.450975 Eh
Sum of electronic and thermal Energies -1105.429303 Eh
Sum of electronic and thermal Enthalpies -1105.428359 Eh
Sum of electronic and thermal Free Energies -1105.508059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6940 -1.1910 0.7430 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3326 -134.9767 -140.7837 -7.6490 2.6321 -1.8797

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