GENERAL INFO

Title: 000167715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103322
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: -940.585350695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1048 1.7810 -1.1868 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6128 -118.6461 -133.3816 7.4391 2.0491 -1.2134

JOB |

Energies

Energy Value Units
SCF Done: -940.585342722 Eh
Zero-point correction 0.355675 Eh
Thermal correction to Energy 0.374735 Eh
Thermal correction to Enthalpy 0.375679 Eh
Thermal correction to Gibbs Free Energy 0.308812 Eh
Sum of electronic and zero-point Energies -940.229667 Eh
Sum of electronic and thermal Energies -940.210608 Eh
Sum of electronic and thermal Enthalpies -940.209664 Eh
Sum of electronic and thermal Free Energies -940.276531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0348 1.9471 1.1026 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8414 -118.9739 -133.5378 -8.0556 2.1014 0.6653

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