GENERAL INFO

Title: 000022829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 6
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: -1365.23018341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 -1.4290 0.0233 3.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6213 -167.0724 -151.0253 29.3448 -10.9990 -15.6390

JOB |

Energies

Energy Value Units
SCF Done: -1365.23022273 Eh
Zero-point correction 0.340811 Eh
Thermal correction to Energy 0.367818 Eh
Thermal correction to Enthalpy 0.368763 Eh
Thermal correction to Gibbs Free Energy 0.280290 Eh
Sum of electronic and zero-point Energies -1364.889412 Eh
Sum of electronic and thermal Energies -1364.862404 Eh
Sum of electronic and thermal Enthalpies -1364.861460 Eh
Sum of electronic and thermal Free Energies -1364.949932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6763 0.8076 -0.3276 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6472 -143.2695 -166.3693 -27.7507 3.5793 -7.7661

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