GENERAL INFO

Title: 000073580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 5 O 7
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: -1649.31432793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0672 -6.1281 11.8277 13.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7183 -167.0127 -200.4831 -26.3700 12.3130 -14.9461

JOB |

Energies

Energy Value Units
SCF Done: -1649.31431962 Eh
Zero-point correction 0.411982 Eh
Thermal correction to Energy 0.443937 Eh
Thermal correction to Enthalpy 0.444881 Eh
Thermal correction to Gibbs Free Energy 0.340744 Eh
Sum of electronic and zero-point Energies -1648.902338 Eh
Sum of electronic and thermal Energies -1648.870383 Eh
Sum of electronic and thermal Enthalpies -1648.869439 Eh
Sum of electronic and thermal Free Energies -1648.973576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8873 6.0758 11.8847 13.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2066 -167.6827 -201.1275 -27.3110 -14.2245 13.6066

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