GENERAL INFO

Title: 000230509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO2
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: -1090.42548652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0759 0.8058 1.9814 2.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4879 -129.3408 -147.8111 4.4529 -4.1625 -5.9903

JOB |

Energies

Energy Value Units
SCF Done: -1090.42555773 Eh
Zero-point correction 0.332946 Eh
Thermal correction to Energy 0.353656 Eh
Thermal correction to Enthalpy 0.354600 Eh
Thermal correction to Gibbs Free Energy 0.279564 Eh
Sum of electronic and zero-point Energies -1090.092611 Eh
Sum of electronic and thermal Energies -1090.071901 Eh
Sum of electronic and thermal Enthalpies -1090.070957 Eh
Sum of electronic and thermal Free Energies -1090.145994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0752 0.7214 2.0142 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9755 -127.8574 -148.5675 4.7759 -3.7146 -4.3907

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