GENERAL INFO

Title: 000097504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 6 O 4
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: -1404.18543438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4873 5.2239 -2.5024 5.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4863 -150.1200 -169.3889 15.7426 24.0085 -10.6519

JOB |

Energies

Energy Value Units
SCF Done: -1404.18543953 Eh
Zero-point correction 0.426494 Eh
Thermal correction to Energy 0.456486 Eh
Thermal correction to Enthalpy 0.457430 Eh
Thermal correction to Gibbs Free Energy 0.360407 Eh
Sum of electronic and zero-point Energies -1403.758945 Eh
Sum of electronic and thermal Energies -1403.728954 Eh
Sum of electronic and thermal Enthalpies -1403.728010 Eh
Sum of electronic and thermal Free Energies -1403.825032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 -5.0330 -2.8562 5.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0419 -150.0035 -165.9351 16.8696 -22.0904 10.2512

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