GENERAL INFO

Title: 000286356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O2
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: -1261.12676644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 -5.5713 1.8603 6.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3652 -174.2594 -171.0065 2.7274 -3.9803 -9.3843

JOB |

Energies

Energy Value Units
SCF Done: -1261.12675264 Eh
Zero-point correction 0.391576 Eh
Thermal correction to Energy 0.415503 Eh
Thermal correction to Enthalpy 0.416447 Eh
Thermal correction to Gibbs Free Energy 0.335288 Eh
Sum of electronic and zero-point Energies -1260.735177 Eh
Sum of electronic and thermal Energies -1260.711249 Eh
Sum of electronic and thermal Enthalpies -1260.710305 Eh
Sum of electronic and thermal Free Energies -1260.791465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6185 5.9578 0.1092 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6135 -167.0515 -177.2328 -6.0606 0.8942 -8.2074

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