GENERAL INFO

Title: 000268405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N4O4
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: -1373.11578432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 0.0190 -0.0976 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8876 -158.5402 -176.7247 20.4891 3.6985 1.3923

JOB |

Energies

Energy Value Units
SCF Done: -1373.11572994 Eh
Zero-point correction 0.467933 Eh
Thermal correction to Energy 0.498783 Eh
Thermal correction to Enthalpy 0.499727 Eh
Thermal correction to Gibbs Free Energy 0.402447 Eh
Sum of electronic and zero-point Energies -1372.647797 Eh
Sum of electronic and thermal Energies -1372.616947 Eh
Sum of electronic and thermal Enthalpies -1372.616003 Eh
Sum of electronic and thermal Free Energies -1372.713283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 -0.0080 -0.0986 0.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0389 -159.3372 -176.7812 21.2568 -1.1764 0.7649

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