GENERAL INFO

Title: 000252950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO
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: -1015.20897898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0431 -1.5711 1.0512 2.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9857 -128.4311 -157.5463 -2.6734 -10.4516 7.9220

JOB |

Energies

Energy Value Units
SCF Done: -1015.20902364 Eh
Zero-point correction 0.326031 Eh
Thermal correction to Energy 0.347049 Eh
Thermal correction to Enthalpy 0.347993 Eh
Thermal correction to Gibbs Free Energy 0.271998 Eh
Sum of electronic and zero-point Energies -1014.882992 Eh
Sum of electronic and thermal Energies -1014.861975 Eh
Sum of electronic and thermal Enthalpies -1014.861030 Eh
Sum of electronic and thermal Free Energies -1014.937025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2119 -1.2703 -1.1147 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2914 -128.6279 -158.1743 2.2755 -10.8883 -5.7268

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