GENERAL INFO

Title: 000163958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 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: -1331.62104468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7986 1.3058 -3.2828 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9201 -149.6821 -171.8198 10.4210 18.2059 -10.2419

JOB |

Energies

Energy Value Units
SCF Done: -1331.62092310 Eh
Zero-point correction 0.399299 Eh
Thermal correction to Energy 0.426463 Eh
Thermal correction to Enthalpy 0.427407 Eh
Thermal correction to Gibbs Free Energy 0.337150 Eh
Sum of electronic and zero-point Energies -1331.221624 Eh
Sum of electronic and thermal Energies -1331.194460 Eh
Sum of electronic and thermal Enthalpies -1331.193516 Eh
Sum of electronic and thermal Free Energies -1331.283773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6018 -1.1913 2.7433 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8537 -168.7747 -150.4239 -21.7824 -2.2185 6.7470

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