GENERAL INFO

Title: 000267065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165439
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: -1332.76526611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 4.6628 0.8840 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6042 -172.1333 -162.1083 -3.6528 -16.7522 -4.2622

JOB |

Energies

Energy Value Units
SCF Done: -1332.76525466 Eh
Zero-point correction 0.418622 Eh
Thermal correction to Energy 0.447390 Eh
Thermal correction to Enthalpy 0.448334 Eh
Thermal correction to Gibbs Free Energy 0.352982 Eh
Sum of electronic and zero-point Energies -1332.346633 Eh
Sum of electronic and thermal Energies -1332.317865 Eh
Sum of electronic and thermal Enthalpies -1332.316921 Eh
Sum of electronic and thermal Free Energies -1332.412273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7217 0.3545 0.7667 4.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7678 -152.3059 -162.3582 -0.4327 -7.4673 15.2360

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