GENERAL INFO

Title: 000183111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 11 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: -1678.22673584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2381 2.5101 0.7367 8.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8859 -192.7654 -204.2312 8.9118 -10.2793 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -1678.22672883 Eh
Zero-point correction 0.464016 Eh
Thermal correction to Energy 0.499233 Eh
Thermal correction to Enthalpy 0.500177 Eh
Thermal correction to Gibbs Free Energy 0.389841 Eh
Sum of electronic and zero-point Energies -1677.762713 Eh
Sum of electronic and thermal Energies -1677.727496 Eh
Sum of electronic and thermal Enthalpies -1677.726552 Eh
Sum of electronic and thermal Free Energies -1677.836888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2058 2.6049 -0.7674 8.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8688 -192.5526 -204.4430 -8.7539 -10.4848 -0.1703

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