GENERAL INFO

Title: 000256754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O
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: -1185.93636396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2717 1.0083 -2.3473 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6533 -160.6534 -160.7486 -7.4480 3.4378 -7.1697

JOB |

Energies

Energy Value Units
SCF Done: -1185.93634566 Eh
Zero-point correction 0.386466 Eh
Thermal correction to Energy 0.409280 Eh
Thermal correction to Enthalpy 0.410224 Eh
Thermal correction to Gibbs Free Energy 0.331523 Eh
Sum of electronic and zero-point Energies -1185.549880 Eh
Sum of electronic and thermal Energies -1185.527066 Eh
Sum of electronic and thermal Enthalpies -1185.526121 Eh
Sum of electronic and thermal Free Energies -1185.604823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2481 -1.3330 -2.2270 4.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1114 -158.8356 -162.1565 -8.1855 -2.4599 7.1070

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