GENERAL INFO

Title: 000149546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 4 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: -1295.33573971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5707 1.7276 4.0055 5.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1924 -153.2619 -171.8364 7.0546 -15.0718 -10.3089

JOB |

Energies

Energy Value Units
SCF Done: -1295.33576275 Eh
Zero-point correction 0.396805 Eh
Thermal correction to Energy 0.421894 Eh
Thermal correction to Enthalpy 0.422838 Eh
Thermal correction to Gibbs Free Energy 0.339726 Eh
Sum of electronic and zero-point Energies -1294.938957 Eh
Sum of electronic and thermal Energies -1294.913869 Eh
Sum of electronic and thermal Enthalpies -1294.912925 Eh
Sum of electronic and thermal Free Energies -1294.996037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7287 0.0111 4.2273 5.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2488 -146.5014 -176.9104 9.8639 -11.1679 -4.4091

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