GENERAL INFO

Title: 000278707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO2
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: -1242.67371052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3963 -0.4027 -0.1541 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2188 -152.5988 -180.8189 5.5901 6.2590 5.9676

JOB |

Energies

Energy Value Units
SCF Done: -1242.67368550 Eh
Zero-point correction 0.357462 Eh
Thermal correction to Energy 0.379706 Eh
Thermal correction to Enthalpy 0.380650 Eh
Thermal correction to Gibbs Free Energy 0.304282 Eh
Sum of electronic and zero-point Energies -1242.316223 Eh
Sum of electronic and thermal Energies -1242.293980 Eh
Sum of electronic and thermal Enthalpies -1242.293036 Eh
Sum of electronic and thermal Free Energies -1242.369403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 0.1504 -0.3063 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0239 -158.8992 -174.5791 0.9828 -9.4440 -12.3355

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