GENERAL INFO

Title: 000104006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 7 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: -1647.48025065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5098 2.0966 0.3399 13.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8200 -207.4294 -205.1221 -9.3349 -5.1920 3.6226

JOB |

Energies

Energy Value Units
SCF Done: -1647.48030004 Eh
Zero-point correction 0.439240 Eh
Thermal correction to Energy 0.471737 Eh
Thermal correction to Enthalpy 0.472681 Eh
Thermal correction to Gibbs Free Energy 0.370247 Eh
Sum of electronic and zero-point Energies -1647.041060 Eh
Sum of electronic and thermal Energies -1647.008563 Eh
Sum of electronic and thermal Enthalpies -1647.007619 Eh
Sum of electronic and thermal Free Energies -1647.110053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5679 -1.5253 0.7822 13.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6682 -208.5708 -202.9570 -5.1886 5.5799 -2.9107

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