GENERAL INFO

Title: 000219015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O4
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: -1402.95456266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4329 -4.1740 0.1552 4.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8349 -163.7056 -181.5083 -8.9855 12.9530 19.2883

JOB |

Energies

Energy Value Units
SCF Done: -1402.95456198 Eh
Zero-point correction 0.408535 Eh
Thermal correction to Energy 0.434903 Eh
Thermal correction to Enthalpy 0.435847 Eh
Thermal correction to Gibbs Free Energy 0.347900 Eh
Sum of electronic and zero-point Energies -1402.546026 Eh
Sum of electronic and thermal Energies -1402.519659 Eh
Sum of electronic and thermal Enthalpies -1402.518715 Eh
Sum of electronic and thermal Free Energies -1402.606662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4624 -1.5927 -3.8417 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1381 -163.6239 -180.9703 -8.5731 11.9283 19.6711

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