GENERAL INFO

Title: 000147420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1519.05053595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -2.2115 -0.0447 2.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3103 -165.8349 -171.6736 -0.0149 -6.1968 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -1519.05050027 Eh
Zero-point correction 0.405447 Eh
Thermal correction to Energy 0.435300 Eh
Thermal correction to Enthalpy 0.436245 Eh
Thermal correction to Gibbs Free Energy 0.341648 Eh
Sum of electronic and zero-point Energies -1518.645053 Eh
Sum of electronic and thermal Energies -1518.615200 Eh
Sum of electronic and thermal Enthalpies -1518.614256 Eh
Sum of electronic and thermal Free Energies -1518.708852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 2.2099 0.0456 2.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7135 -165.2667 -170.2736 0.0298 8.4826 -0.0109

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