GENERAL INFO

Title: 000040936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27770
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: -1165.57500753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8579 0.1280 2.4821 3.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8633 -145.2155 -149.2985 -2.6535 -6.2019 5.0747

JOB |

Energies

Energy Value Units
SCF Done: -1165.57500495 Eh
Zero-point correction 0.338061 Eh
Thermal correction to Energy 0.359469 Eh
Thermal correction to Enthalpy 0.360413 Eh
Thermal correction to Gibbs Free Energy 0.284069 Eh
Sum of electronic and zero-point Energies -1165.236944 Eh
Sum of electronic and thermal Energies -1165.215536 Eh
Sum of electronic and thermal Enthalpies -1165.214592 Eh
Sum of electronic and thermal Free Energies -1165.290936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 0.2037 -2.2549 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2846 -144.6935 -151.0727 3.1594 -5.1521 -4.0712

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