GENERAL INFO

Title: 000052469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33939
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: -940.538788567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5639 0.4970 -1.7163 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8107 -126.5519 -130.4499 0.5430 -3.1865 -6.3037

JOB |

Energies

Energy Value Units
SCF Done: -940.538766788 Eh
Zero-point correction 0.351279 Eh
Thermal correction to Energy 0.371896 Eh
Thermal correction to Enthalpy 0.372841 Eh
Thermal correction to Gibbs Free Energy 0.299303 Eh
Sum of electronic and zero-point Energies -940.187488 Eh
Sum of electronic and thermal Energies -940.166870 Eh
Sum of electronic and thermal Enthalpies -940.165926 Eh
Sum of electronic and thermal Free Energies -940.239464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 1.1721 1.4514 2.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3641 -123.2793 -133.8208 0.5893 -4.4601 3.6186

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