GENERAL INFO

Title: 000267012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O4
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: -1332.76308709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0126 -0.0455 -1.6947 8.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4349 -180.2212 -156.5879 -18.9270 1.5290 3.9022

JOB |

Energies

Energy Value Units
SCF Done: -1332.76304233 Eh
Zero-point correction 0.418870 Eh
Thermal correction to Energy 0.446694 Eh
Thermal correction to Enthalpy 0.447638 Eh
Thermal correction to Gibbs Free Energy 0.358374 Eh
Sum of electronic and zero-point Energies -1332.344173 Eh
Sum of electronic and thermal Energies -1332.316348 Eh
Sum of electronic and thermal Enthalpies -1332.315404 Eh
Sum of electronic and thermal Free Energies -1332.404668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9532 -1.0272 1.6619 8.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2935 -184.0593 -156.6788 15.0468 1.8679 -4.7613

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