GENERAL INFO

Title: 000297165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.56151204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 2.0296 -3.0654 4.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6878 -156.9188 -131.3180 9.5164 1.9161 2.7005

JOB |

Energies

Energy Value Units
SCF Done: -1032.56148958 Eh
Zero-point correction 0.340201 Eh
Thermal correction to Energy 0.360344 Eh
Thermal correction to Enthalpy 0.361289 Eh
Thermal correction to Gibbs Free Energy 0.290542 Eh
Sum of electronic and zero-point Energies -1032.221288 Eh
Sum of electronic and thermal Energies -1032.201145 Eh
Sum of electronic and thermal Enthalpies -1032.200201 Eh
Sum of electronic and thermal Free Energies -1032.270948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7185 -2.4127 2.9560 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9648 -158.5454 -131.2363 -5.9944 -2.4770 0.8256

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