GENERAL INFO

Title: 000169713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 1
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: -976.003945494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3193 2.7272 -2.8419 3.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5976 -135.7040 -141.3043 -2.9173 8.8417 -0.6641

JOB |

Energies

Energy Value Units
SCF Done: -976.003939506 Eh
Zero-point correction 0.385061 Eh
Thermal correction to Energy 0.405989 Eh
Thermal correction to Enthalpy 0.406933 Eh
Thermal correction to Gibbs Free Energy 0.334814 Eh
Sum of electronic and zero-point Energies -975.618879 Eh
Sum of electronic and thermal Energies -975.597950 Eh
Sum of electronic and thermal Enthalpies -975.597006 Eh
Sum of electronic and thermal Free Energies -975.669126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3476 -2.9318 2.6263 3.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5247 -135.7518 -141.7020 3.1280 -7.1742 -0.1180

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