GENERAL INFO

Title: 000275304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.690757326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 0.8079 0.3996 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9341 -123.2013 -124.2057 -0.2300 -0.7018 -3.5585

JOB |

Energies

Energy Value Units
SCF Done: -920.690779815 Eh
Zero-point correction 0.365890 Eh
Thermal correction to Energy 0.386576 Eh
Thermal correction to Enthalpy 0.387521 Eh
Thermal correction to Gibbs Free Energy 0.313269 Eh
Sum of electronic and zero-point Energies -920.324890 Eh
Sum of electronic and thermal Energies -920.304203 Eh
Sum of electronic and thermal Enthalpies -920.303259 Eh
Sum of electronic and thermal Free Energies -920.377511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6216 0.4504 -0.8248 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2795 -120.2805 -127.5015 -0.2614 -0.7314 0.9047

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