GENERAL INFO

Title: 000039320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -940.559923796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3637 -2.6457 -0.8040 2.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2746 -111.0615 -131.7881 -5.0606 1.4928 7.1068

JOB |

Energies

Energy Value Units
SCF Done: -940.559990575 Eh
Zero-point correction 0.356393 Eh
Thermal correction to Energy 0.375244 Eh
Thermal correction to Enthalpy 0.376188 Eh
Thermal correction to Gibbs Free Energy 0.309031 Eh
Sum of electronic and zero-point Energies -940.203597 Eh
Sum of electronic and thermal Energies -940.184746 Eh
Sum of electronic and thermal Enthalpies -940.183802 Eh
Sum of electronic and thermal Free Energies -940.250960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3086 2.7033 0.6089 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2308 -109.4566 -131.9679 4.8719 -3.3982 5.5683

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