GENERAL INFO

Title: 000088796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 N 3 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: -1273.74292723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -3.1980 -1.1916 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1363 -176.5180 -162.6188 -0.0379 0.0081 -20.6578

JOB |

Energies

Energy Value Units
SCF Done: -1273.74301982 Eh
Zero-point correction 0.321322 Eh
Thermal correction to Energy 0.345232 Eh
Thermal correction to Enthalpy 0.346176 Eh
Thermal correction to Gibbs Free Energy 0.264036 Eh
Sum of electronic and zero-point Energies -1273.421698 Eh
Sum of electronic and thermal Energies -1273.397788 Eh
Sum of electronic and thermal Enthalpies -1273.396844 Eh
Sum of electronic and thermal Free Energies -1273.478983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -3.3885 -0.4016 3.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1289 -185.0800 -153.8809 -0.1308 -0.0276 -15.0462

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