GENERAL INFO

Title: 000261732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169007
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: -995.904834493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5061 1.4669 -1.3910 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4092 -125.0559 -134.6665 -2.1641 3.0397 -3.5205

JOB |

Energies

Energy Value Units
SCF Done: -995.904809393 Eh
Zero-point correction 0.373375 Eh
Thermal correction to Energy 0.393552 Eh
Thermal correction to Enthalpy 0.394496 Eh
Thermal correction to Gibbs Free Energy 0.324768 Eh
Sum of electronic and zero-point Energies -995.531434 Eh
Sum of electronic and thermal Energies -995.511257 Eh
Sum of electronic and thermal Enthalpies -995.510313 Eh
Sum of electronic and thermal Free Energies -995.580041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5895 0.4209 -1.8217 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1937 -126.6614 -133.7529 -2.4306 4.0822 -3.0256

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