GENERAL INFO

Title: 000002536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 5
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: -1368.76187284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4650 -0.5764 1.6453 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8278 -168.3486 -166.6163 38.4283 -14.8500 -1.3649

JOB |

Energies

Energy Value Units
SCF Done: -1368.76185513 Eh
Zero-point correction 0.395567 Eh
Thermal correction to Energy 0.424124 Eh
Thermal correction to Enthalpy 0.425068 Eh
Thermal correction to Gibbs Free Energy 0.330523 Eh
Sum of electronic and zero-point Energies -1368.366288 Eh
Sum of electronic and thermal Energies -1368.337731 Eh
Sum of electronic and thermal Enthalpies -1368.336787 Eh
Sum of electronic and thermal Free Energies -1368.431333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4400 -1.5474 0.8753 3.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.4573 -166.4156 -169.6950 -7.2434 37.0879 -1.2397

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