GENERAL INFO

Title: 000039260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 2
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: -995.846645736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9140 2.5082 1.2795 3.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6739 -121.9486 -138.3854 -1.0168 2.4439 -3.2577

JOB |

Energies

Energy Value Units
SCF Done: -995.846555119 Eh
Zero-point correction 0.369307 Eh
Thermal correction to Energy 0.391456 Eh
Thermal correction to Enthalpy 0.392400 Eh
Thermal correction to Gibbs Free Energy 0.315965 Eh
Sum of electronic and zero-point Energies -995.477249 Eh
Sum of electronic and thermal Energies -995.455099 Eh
Sum of electronic and thermal Enthalpies -995.454155 Eh
Sum of electronic and thermal Free Energies -995.530590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7837 -3.1295 -1.0868 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1410 -122.5480 -137.6967 -1.4610 -1.7370 -4.5324

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