GENERAL INFO

Title: 000108541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85916
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: -1165.58106538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0629 -2.3043 0.0343 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4752 -144.4111 -164.1889 10.3301 -0.1259 -0.1984

JOB |

Energies

Energy Value Units
SCF Done: -1165.58106502 Eh
Zero-point correction 0.335329 Eh
Thermal correction to Energy 0.358110 Eh
Thermal correction to Enthalpy 0.359054 Eh
Thermal correction to Gibbs Free Energy 0.279673 Eh
Sum of electronic and zero-point Energies -1165.245736 Eh
Sum of electronic and thermal Energies -1165.222955 Eh
Sum of electronic and thermal Enthalpies -1165.222011 Eh
Sum of electronic and thermal Free Energies -1165.301392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 2.2919 0.0037 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2498 -144.4297 -164.1908 -10.3016 -0.0219 -0.0030

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