GENERAL INFO

Title: 000118610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 1 O 3
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: -1165.56422329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2915 0.7246 -0.0052 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8841 -142.9184 -164.0920 -25.3774 0.5123 -0.5227

JOB |

Energies

Energy Value Units
SCF Done: -1165.56422064 Eh
Zero-point correction 0.335679 Eh
Thermal correction to Energy 0.358391 Eh
Thermal correction to Enthalpy 0.359335 Eh
Thermal correction to Gibbs Free Energy 0.280109 Eh
Sum of electronic and zero-point Energies -1165.228541 Eh
Sum of electronic and thermal Energies -1165.205830 Eh
Sum of electronic and thermal Enthalpies -1165.204885 Eh
Sum of electronic and thermal Free Energies -1165.284112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2842 -0.7373 0.0018 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9444 -143.4032 -164.1035 25.1672 0.0174 -0.0205

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