GENERAL INFO

Title: 000257820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161552
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: -995.913714689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0510 1.9934 1.8809 3.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2861 -134.2483 -137.8303 -23.8650 32.9845 -6.6819

JOB |

Energies

Energy Value Units
SCF Done: -995.913709517 Eh
Zero-point correction 0.368529 Eh
Thermal correction to Energy 0.389896 Eh
Thermal correction to Enthalpy 0.390841 Eh
Thermal correction to Gibbs Free Energy 0.313295 Eh
Sum of electronic and zero-point Energies -995.545181 Eh
Sum of electronic and thermal Energies -995.523813 Eh
Sum of electronic and thermal Enthalpies -995.522869 Eh
Sum of electronic and thermal Free Energies -995.600414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 -1.6643 2.1344 3.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7572 -132.5729 -138.8798 -28.5139 -29.3917 6.0082

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