GENERAL INFO

Title: 000121428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 4
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: -1144.94761991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4427 0.4974 -0.5036 0.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6825 -157.7651 -138.0187 -4.3898 -3.7340 5.3584

JOB |

Energies

Energy Value Units
SCF Done: -1144.94762647 Eh
Zero-point correction 0.353388 Eh
Thermal correction to Energy 0.377072 Eh
Thermal correction to Enthalpy 0.378016 Eh
Thermal correction to Gibbs Free Energy 0.298338 Eh
Sum of electronic and zero-point Energies -1144.594239 Eh
Sum of electronic and thermal Energies -1144.570554 Eh
Sum of electronic and thermal Enthalpies -1144.569610 Eh
Sum of electronic and thermal Free Energies -1144.649289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4300 0.4819 0.5295 0.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3231 -158.5615 -138.5853 4.1366 -5.0363 -4.2811

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