GENERAL INFO

Title: 000240062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N4O4
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: -1485.06159487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -6.4691 -0.0095 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3591 -179.1486 -183.6349 0.0714 -45.0933 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1485.06159303 Eh
Zero-point correction 0.446141 Eh
Thermal correction to Energy 0.476374 Eh
Thermal correction to Enthalpy 0.477318 Eh
Thermal correction to Gibbs Free Energy 0.376501 Eh
Sum of electronic and zero-point Energies -1484.615452 Eh
Sum of electronic and thermal Energies -1484.585219 Eh
Sum of electronic and thermal Enthalpies -1484.584275 Eh
Sum of electronic and thermal Free Energies -1484.685092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 6.4691 0.0037 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0255 -179.2448 -183.9684 -0.0313 44.9686 -0.0046

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