GENERAL INFO

Title: 000005167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4009
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: -1373.29213757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6029 3.5683 1.8608 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1350 -185.5474 -171.1707 -16.8225 -12.1675 4.5008

JOB |

Energies

Energy Value Units
SCF Done: -1373.29207922 Eh
Zero-point correction 0.471882 Eh
Thermal correction to Energy 0.502677 Eh
Thermal correction to Enthalpy 0.503621 Eh
Thermal correction to Gibbs Free Energy 0.401745 Eh
Sum of electronic and zero-point Energies -1372.820197 Eh
Sum of electronic and thermal Energies -1372.789402 Eh
Sum of electronic and thermal Enthalpies -1372.788458 Eh
Sum of electronic and thermal Free Energies -1372.890334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8758 3.4232 -2.0180 4.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0466 -167.0500 -184.6076 -21.2056 7.3674 2.9480

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