GENERAL INFO

Title: 000247521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N4O4
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: -1521.93865528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0027 3.2833 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9217 -198.9044 -202.5054 38.3790 -0.0319 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1521.93865802 Eh
Zero-point correction 0.430911 Eh
Thermal correction to Energy 0.460248 Eh
Thermal correction to Enthalpy 0.461192 Eh
Thermal correction to Gibbs Free Energy 0.364708 Eh
Sum of electronic and zero-point Energies -1521.507747 Eh
Sum of electronic and thermal Energies -1521.478410 Eh
Sum of electronic and thermal Enthalpies -1521.477466 Eh
Sum of electronic and thermal Free Energies -1521.573951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 3.2833 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6902 -199.1363 -202.6875 38.1481 0.0034 -0.0014

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