GENERAL INFO

Title: 000098101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 5
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: -1220.15738054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4986 -2.4085 0.3385 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7578 -156.4032 -138.1689 6.5719 6.0526 5.7470

JOB |

Energies

Energy Value Units
SCF Done: -1220.15741962 Eh
Zero-point correction 0.360912 Eh
Thermal correction to Energy 0.385448 Eh
Thermal correction to Enthalpy 0.386392 Eh
Thermal correction to Gibbs Free Energy 0.300114 Eh
Sum of electronic and zero-point Energies -1219.796507 Eh
Sum of electronic and thermal Energies -1219.771971 Eh
Sum of electronic and thermal Enthalpies -1219.771027 Eh
Sum of electronic and thermal Free Energies -1219.857306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0367 -0.6235 -0.6345 5.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4587 -154.8546 -135.2490 0.7775 -0.4798 4.3690

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