GENERAL INFO

Title: 000135468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1373.28980892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8279 4.8711 0.3379 4.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9975 -144.3344 -178.3651 12.7840 0.5068 2.9311

JOB |

Energies

Energy Value Units
SCF Done: -1373.28969754 Eh
Zero-point correction 0.469578 Eh
Thermal correction to Energy 0.499181 Eh
Thermal correction to Enthalpy 0.500126 Eh
Thermal correction to Gibbs Free Energy 0.405470 Eh
Sum of electronic and zero-point Energies -1372.820120 Eh
Sum of electronic and thermal Energies -1372.790516 Eh
Sum of electronic and thermal Enthalpies -1372.789572 Eh
Sum of electronic and thermal Free Energies -1372.884228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5670 -4.9197 0.0300 4.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6477 -147.2630 -178.6288 -13.3250 -0.0268 1.6109

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