GENERAL INFO

Title: 000210530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1199.04809685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 1.1220 -1.2718 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6332 -148.0605 -152.7921 1.0140 -3.1722 3.3477

JOB |

Energies

Energy Value Units
SCF Done: -1199.04804592 Eh
Zero-point correction 0.348078 Eh
Thermal correction to Energy 0.371996 Eh
Thermal correction to Enthalpy 0.372941 Eh
Thermal correction to Gibbs Free Energy 0.291897 Eh
Sum of electronic and zero-point Energies -1198.699967 Eh
Sum of electronic and thermal Energies -1198.676049 Eh
Sum of electronic and thermal Enthalpies -1198.675105 Eh
Sum of electronic and thermal Free Energies -1198.756149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7271 -1.2159 1.1329 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9983 -148.4524 -152.6013 -1.3276 4.2497 3.7572

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