GENERAL INFO

Title: 000141244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 6 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: -1404.73467542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 2.7080 0.0009 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9322 -187.5586 -184.8717 0.0256 -12.2142 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1404.73469070 Eh
Zero-point correction 0.408545 Eh
Thermal correction to Energy 0.434287 Eh
Thermal correction to Enthalpy 0.435231 Eh
Thermal correction to Gibbs Free Energy 0.350584 Eh
Sum of electronic and zero-point Energies -1404.326146 Eh
Sum of electronic and thermal Energies -1404.300404 Eh
Sum of electronic and thermal Enthalpies -1404.299459 Eh
Sum of electronic and thermal Free Energies -1404.384107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 2.7079 -0.0019 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0400 -187.8942 -185.7655 -0.0272 -11.5431 -0.0104

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