GENERAL INFO

Title: 000039007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.706300211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 0.2493 -0.6794 1.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0098 -130.0871 -134.5103 -5.0216 -4.0126 1.4547

JOB |

Energies

Energy Value Units
SCF Done: -920.706269267 Eh
Zero-point correction 0.367926 Eh
Thermal correction to Energy 0.386849 Eh
Thermal correction to Enthalpy 0.387793 Eh
Thermal correction to Gibbs Free Energy 0.318693 Eh
Sum of electronic and zero-point Energies -920.338343 Eh
Sum of electronic and thermal Energies -920.319420 Eh
Sum of electronic and thermal Enthalpies -920.318476 Eh
Sum of electronic and thermal Free Energies -920.387576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3589 -0.2650 0.6926 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5280 -129.7390 -134.6466 5.6771 3.7714 1.4448

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