GENERAL INFO

Title: 000213918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.830026766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1026 -2.0871 -2.1314 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1925 -124.0747 -138.2714 5.4273 3.1947 -5.5033

JOB |

Energies

Energy Value Units
SCF Done: -995.829914378 Eh
Zero-point correction 0.371829 Eh
Thermal correction to Energy 0.392366 Eh
Thermal correction to Enthalpy 0.393310 Eh
Thermal correction to Gibbs Free Energy 0.319060 Eh
Sum of electronic and zero-point Energies -995.458086 Eh
Sum of electronic and thermal Energies -995.437549 Eh
Sum of electronic and thermal Enthalpies -995.436604 Eh
Sum of electronic and thermal Free Energies -995.510855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 2.8572 -2.1468 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9084 -131.6800 -137.0318 9.3490 0.2658 8.0665

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