GENERAL INFO

Title: 000286322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24N4O4
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: -1561.00274512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8414 1.7752 2.2073 9.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1619 -193.8515 -215.0058 -14.3018 -5.3138 6.7861

JOB |

Energies

Energy Value Units
SCF Done: -1561.00266025 Eh
Zero-point correction 0.457100 Eh
Thermal correction to Energy 0.486113 Eh
Thermal correction to Enthalpy 0.487057 Eh
Thermal correction to Gibbs Free Energy 0.394627 Eh
Sum of electronic and zero-point Energies -1560.545560 Eh
Sum of electronic and thermal Energies -1560.516547 Eh
Sum of electronic and thermal Enthalpies -1560.515603 Eh
Sum of electronic and thermal Free Energies -1560.608033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1016 -0.8137 -1.6394 9.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7965 -215.7678 -190.5710 2.7220 -7.9233 -5.7454

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