GENERAL INFO

Title: 000226196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O
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: -1034.88799624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7286 -0.1756 2.6910 4.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4338 -147.3890 -131.2978 -1.8811 -3.3465 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -1034.88798414 Eh
Zero-point correction 0.383170 Eh
Thermal correction to Energy 0.405151 Eh
Thermal correction to Enthalpy 0.406095 Eh
Thermal correction to Gibbs Free Energy 0.329046 Eh
Sum of electronic and zero-point Energies -1034.504814 Eh
Sum of electronic and thermal Energies -1034.482833 Eh
Sum of electronic and thermal Enthalpies -1034.481889 Eh
Sum of electronic and thermal Free Energies -1034.558938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6947 -0.0042 -2.7441 4.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3354 -147.4884 -131.2778 0.0909 3.4058 -0.0298

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