GENERAL INFO

Title: 000158626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 3
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: -1403.93864353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -0.6280 2.4360 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8413 -175.3270 -176.8703 -9.7577 5.2898 -3.1684

JOB |

Energies

Energy Value Units
SCF Done: -1403.93868117 Eh
Zero-point correction 0.415217 Eh
Thermal correction to Energy 0.441932 Eh
Thermal correction to Enthalpy 0.442877 Eh
Thermal correction to Gibbs Free Energy 0.356180 Eh
Sum of electronic and zero-point Energies -1403.523464 Eh
Sum of electronic and thermal Energies -1403.496749 Eh
Sum of electronic and thermal Enthalpies -1403.495805 Eh
Sum of electronic and thermal Free Energies -1403.582501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -1.3450 2.0026 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5336 -171.8400 -177.5888 -8.6302 -1.0455 -4.0057

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