GENERAL INFO

Title: 000281453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N4O4
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: -1448.20849971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0006 -0.0051 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8412 -180.2232 -197.9609 -14.8850 5.5227 -9.5296

JOB |

Energies

Energy Value Units
SCF Done: -1448.20849015 Eh
Zero-point correction 0.463831 Eh
Thermal correction to Energy 0.491758 Eh
Thermal correction to Enthalpy 0.492703 Eh
Thermal correction to Gibbs Free Energy 0.400379 Eh
Sum of electronic and zero-point Energies -1447.744660 Eh
Sum of electronic and thermal Energies -1447.716732 Eh
Sum of electronic and thermal Enthalpies -1447.715788 Eh
Sum of electronic and thermal Free Energies -1447.808111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 0.0051 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1480 -177.8721 -200.0025 15.1221 3.4685 7.1633

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