GENERAL INFO

Title: 000239379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154001
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: -1090.35657563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3093 1.2841 -1.7094 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9641 -142.2140 -156.0414 4.1538 0.3600 2.4414

JOB |

Energies

Energy Value Units
SCF Done: -1090.35656239 Eh
Zero-point correction 0.332705 Eh
Thermal correction to Energy 0.353087 Eh
Thermal correction to Enthalpy 0.354031 Eh
Thermal correction to Gibbs Free Energy 0.283677 Eh
Sum of electronic and zero-point Energies -1090.023857 Eh
Sum of electronic and thermal Energies -1090.003475 Eh
Sum of electronic and thermal Enthalpies -1090.002531 Eh
Sum of electronic and thermal Free Energies -1090.072885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3081 0.9830 -1.9000 3.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7171 -141.7255 -156.1125 4.2755 -0.0923 -0.2394

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