GENERAL INFO

Title: 000211168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N4O4
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: -1483.91036680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3689 -1.0863 -2.7338 6.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8679 -163.8554 -175.2335 6.9699 -4.4461 -13.5380

JOB |

Energies

Energy Value Units
SCF Done: -1483.91036241 Eh
Zero-point correction 0.428074 Eh
Thermal correction to Energy 0.455436 Eh
Thermal correction to Enthalpy 0.456380 Eh
Thermal correction to Gibbs Free Energy 0.366379 Eh
Sum of electronic and zero-point Energies -1483.482289 Eh
Sum of electronic and thermal Energies -1483.454927 Eh
Sum of electronic and thermal Enthalpies -1483.453983 Eh
Sum of electronic and thermal Free Energies -1483.543983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2095 -0.0441 3.2153 6.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1867 -165.1764 -177.3767 -8.5078 -5.6086 11.6380

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