GENERAL INFO

Title: 000096819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1200.31288608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3097 1.0520 1.7907 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4804 -143.8554 -153.6328 7.2981 10.9527 -6.7864

JOB |

Energies

Energy Value Units
SCF Done: -1200.31299269 Eh
Zero-point correction 0.374446 Eh
Thermal correction to Energy 0.398815 Eh
Thermal correction to Enthalpy 0.399759 Eh
Thermal correction to Gibbs Free Energy 0.316098 Eh
Sum of electronic and zero-point Energies -1199.938547 Eh
Sum of electronic and thermal Energies -1199.914178 Eh
Sum of electronic and thermal Enthalpies -1199.913234 Eh
Sum of electronic and thermal Free Energies -1199.996894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0220 -1.6917 2.1025 5.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2803 -144.7165 -155.9848 7.3699 -10.2121 7.5799

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