GENERAL INFO

Title: 000143694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 1
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: -1070.58136202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -4.3925 -1.0447 4.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0164 -137.8298 -152.4431 -2.5051 -3.2228 -2.2491

JOB |

Energies

Energy Value Units
SCF Done: -1070.58136677 Eh
Zero-point correction 0.346219 Eh
Thermal correction to Energy 0.367013 Eh
Thermal correction to Enthalpy 0.367957 Eh
Thermal correction to Gibbs Free Energy 0.293945 Eh
Sum of electronic and zero-point Energies -1070.235148 Eh
Sum of electronic and thermal Energies -1070.214354 Eh
Sum of electronic and thermal Enthalpies -1070.213410 Eh
Sum of electronic and thermal Free Energies -1070.287421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 4.4483 -0.7749 4.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0602 -138.1460 -152.0611 -2.6341 3.1734 3.0774

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