GENERAL INFO

Title: 000242396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146071
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: -1034.85553787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7770 -0.3173 -3.8784 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3822 -143.4212 -140.3998 5.8380 1.1685 1.4781

JOB |

Energies

Energy Value Units
SCF Done: -1034.85550913 Eh
Zero-point correction 0.383079 Eh
Thermal correction to Energy 0.404282 Eh
Thermal correction to Enthalpy 0.405227 Eh
Thermal correction to Gibbs Free Energy 0.330140 Eh
Sum of electronic and zero-point Energies -1034.472430 Eh
Sum of electronic and thermal Energies -1034.451227 Eh
Sum of electronic and thermal Enthalpies -1034.450282 Eh
Sum of electronic and thermal Free Energies -1034.525370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1099 2.4506 -3.3255 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4191 -144.3369 -142.2674 4.1410 1.1157 -2.5028

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