GENERAL INFO

Title: 000232201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O6
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: -1522.35519500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8119 3.0384 9.2095 12.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5954 -183.3635 -189.3730 25.1237 -13.0794 -8.0190

JOB |

Energies

Energy Value Units
SCF Done: -1522.35517213 Eh
Zero-point correction 0.450701 Eh
Thermal correction to Energy 0.485702 Eh
Thermal correction to Enthalpy 0.486647 Eh
Thermal correction to Gibbs Free Energy 0.379252 Eh
Sum of electronic and zero-point Energies -1521.904471 Eh
Sum of electronic and thermal Energies -1521.869470 Eh
Sum of electronic and thermal Enthalpies -1521.868526 Eh
Sum of electronic and thermal Free Energies -1521.975920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7272 -1.3105 9.6786 12.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1094 -188.4054 -196.5718 24.8392 13.5243 6.2525

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