GENERAL INFO

Title: 000035496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 7 O 2
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: -1419.79141271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -5.5718 -0.0017 5.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9064 -154.8613 -188.0493 0.0050 13.1479 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1419.79141417 Eh
Zero-point correction 0.387224 Eh
Thermal correction to Energy 0.414160 Eh
Thermal correction to Enthalpy 0.415105 Eh
Thermal correction to Gibbs Free Energy 0.324880 Eh
Sum of electronic and zero-point Energies -1419.404190 Eh
Sum of electronic and thermal Energies -1419.377254 Eh
Sum of electronic and thermal Enthalpies -1419.376310 Eh
Sum of electronic and thermal Free Energies -1419.466534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -5.5718 -0.0018 5.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1015 -155.1999 -187.8542 0.0049 13.3607 0.0080

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