GENERAL INFO

Title: 000286659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O5
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: -1587.56888897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9285 3.5963 -3.4009 6.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7565 -184.3949 -195.5127 -10.9521 -23.1168 2.4288

JOB |

Energies

Energy Value Units
SCF Done: -1587.56888385 Eh
Zero-point correction 0.418870 Eh
Thermal correction to Energy 0.450485 Eh
Thermal correction to Enthalpy 0.451429 Eh
Thermal correction to Gibbs Free Energy 0.349236 Eh
Sum of electronic and zero-point Energies -1587.150013 Eh
Sum of electronic and thermal Energies -1587.118399 Eh
Sum of electronic and thermal Enthalpies -1587.117455 Eh
Sum of electronic and thermal Free Energies -1587.219648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9323 -3.3271 -3.6607 6.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0629 -183.8783 -196.1567 -13.1947 21.6157 -1.3012

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