GENERAL INFO

Title: 000276710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H17NO
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: -1129.47322330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 4.5604 0.1754 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8120 -157.3105 -151.0776 3.5920 -0.1429 -0.1807

JOB |

Energies

Energy Value Units
SCF Done: -1129.47329670 Eh
Zero-point correction 0.348486 Eh
Thermal correction to Energy 0.368968 Eh
Thermal correction to Enthalpy 0.369912 Eh
Thermal correction to Gibbs Free Energy 0.299063 Eh
Sum of electronic and zero-point Energies -1129.124811 Eh
Sum of electronic and thermal Energies -1129.104329 Eh
Sum of electronic and thermal Enthalpies -1129.103385 Eh
Sum of electronic and thermal Free Energies -1129.174233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0779 4.3257 -0.0194 4.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8299 -156.0659 -151.0878 4.5993 -0.0540 0.0932

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