GENERAL INFO

Title: 000178542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 15 N 5
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: -1233.85070758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0080 3.5514 2.3229 9.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7426 -152.6668 -178.1785 -18.1019 -5.7976 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1233.85072323 Eh
Zero-point correction 0.339778 Eh
Thermal correction to Energy 0.360703 Eh
Thermal correction to Enthalpy 0.361648 Eh
Thermal correction to Gibbs Free Energy 0.289070 Eh
Sum of electronic and zero-point Energies -1233.510946 Eh
Sum of electronic and thermal Energies -1233.490020 Eh
Sum of electronic and thermal Enthalpies -1233.489076 Eh
Sum of electronic and thermal Free Energies -1233.561653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0689 3.3399 2.3988 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7892 -151.8652 -178.3736 -17.1176 -6.0775 -0.0107

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