GENERAL INFO

Title: 000213313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124888
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: -920.686392503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 -2.5267 0.3209 3.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6812 -125.7662 -136.0636 15.0040 0.2542 3.8862

JOB |

Energies

Energy Value Units
SCF Done: -920.686281798 Eh
Zero-point correction 0.367279 Eh
Thermal correction to Energy 0.386158 Eh
Thermal correction to Enthalpy 0.387102 Eh
Thermal correction to Gibbs Free Energy 0.317726 Eh
Sum of electronic and zero-point Energies -920.319003 Eh
Sum of electronic and thermal Energies -920.300124 Eh
Sum of electronic and thermal Enthalpies -920.299180 Eh
Sum of electronic and thermal Free Energies -920.368556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2366 2.4901 -0.5046 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5288 -125.0823 -136.6339 -15.1023 0.8183 3.1465

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