GENERAL INFO

Title: 000273530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O4
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: -1144.97199793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7386 0.0542 2.0516 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3244 -140.8419 -159.3597 -13.3608 -3.1501 12.6249

JOB |

Energies

Energy Value Units
SCF Done: -1144.97197581 Eh
Zero-point correction 0.357743 Eh
Thermal correction to Energy 0.379760 Eh
Thermal correction to Enthalpy 0.380704 Eh
Thermal correction to Gibbs Free Energy 0.303995 Eh
Sum of electronic and zero-point Energies -1144.614233 Eh
Sum of electronic and thermal Energies -1144.592216 Eh
Sum of electronic and thermal Enthalpies -1144.591271 Eh
Sum of electronic and thermal Free Energies -1144.667981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 0.0191 -2.0959 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8405 -141.0096 -159.5116 13.6677 -2.4156 -12.5408

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