GENERAL INFO

Title: 000265535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
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: -1183.05956788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0901 2.6610 -0.5841 6.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1479 -142.5199 -132.7442 4.8748 1.0618 -13.4294

JOB |

Energies

Energy Value Units
SCF Done: -1183.05962901 Eh
Zero-point correction 0.362971 Eh
Thermal correction to Energy 0.386741 Eh
Thermal correction to Enthalpy 0.387686 Eh
Thermal correction to Gibbs Free Energy 0.304371 Eh
Sum of electronic and zero-point Energies -1182.696658 Eh
Sum of electronic and thermal Energies -1182.672888 Eh
Sum of electronic and thermal Enthalpies -1182.671943 Eh
Sum of electronic and thermal Free Energies -1182.755258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3751 6.3718 -1.4238 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9788 -148.9858 -145.9863 -11.0515 -7.6538 11.2920

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