GENERAL INFO

Title: 000268381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O4
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: -1294.66517124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9238 -156.6429 -172.0498 -46.0865 -1.0796 -1.2081

JOB |

Energies

Energy Value Units
SCF Done: -1294.66520907 Eh
Zero-point correction 0.413994 Eh
Thermal correction to Energy 0.441212 Eh
Thermal correction to Enthalpy 0.442156 Eh
Thermal correction to Gibbs Free Energy 0.353760 Eh
Sum of electronic and zero-point Energies -1294.251215 Eh
Sum of electronic and thermal Energies -1294.223997 Eh
Sum of electronic and thermal Enthalpies -1294.223053 Eh
Sum of electronic and thermal Free Energies -1294.311449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1090 -154.6322 -171.8728 -47.2102 -0.1373 0.7261

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