GENERAL INFO

Title: 000126029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 4 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: -1671.23572427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -5.2356 1.6958 5.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1555 -225.9404 -197.6424 -6.4344 2.2371 6.6756

JOB |

Energies

Energy Value Units
SCF Done: -1671.23572869 Eh
Zero-point correction 0.426818 Eh
Thermal correction to Energy 0.460541 Eh
Thermal correction to Enthalpy 0.461485 Eh
Thermal correction to Gibbs Free Energy 0.359459 Eh
Sum of electronic and zero-point Energies -1670.808911 Eh
Sum of electronic and thermal Energies -1670.775187 Eh
Sum of electronic and thermal Enthalpies -1670.774243 Eh
Sum of electronic and thermal Free Energies -1670.876270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4658 -5.6005 -0.1676 5.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5443 -226.6561 -196.6395 -1.7757 0.1605 -4.1995

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