GENERAL INFO

Title: 000182213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 15 N 5 O 1
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: -1309.02783252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7720 -2.6514 4.6246 6.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1101 -147.4523 -185.8884 23.7029 -39.2939 -9.4572

JOB |

Energies

Energy Value Units
SCF Done: -1309.02797397 Eh
Zero-point correction 0.345043 Eh
Thermal correction to Energy 0.367260 Eh
Thermal correction to Enthalpy 0.368204 Eh
Thermal correction to Gibbs Free Energy 0.293740 Eh
Sum of electronic and zero-point Energies -1308.682931 Eh
Sum of electronic and thermal Energies -1308.660714 Eh
Sum of electronic and thermal Enthalpies -1308.659770 Eh
Sum of electronic and thermal Free Energies -1308.734234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7773 -3.3138 -4.1717 6.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4482 -144.8665 -188.4332 -28.8459 -34.5159 3.2688

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