GENERAL INFO

Title: 000070882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -978.606654887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8347 0.3435 -0.0881 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8011 -129.7103 -131.3516 -4.7059 3.0543 4.8157

JOB |

Energies

Energy Value Units
SCF Done: -978.606631300 Eh
Zero-point correction 0.357103 Eh
Thermal correction to Energy 0.379147 Eh
Thermal correction to Enthalpy 0.380091 Eh
Thermal correction to Gibbs Free Energy 0.303294 Eh
Sum of electronic and zero-point Energies -978.249528 Eh
Sum of electronic and thermal Energies -978.227484 Eh
Sum of electronic and thermal Enthalpies -978.226540 Eh
Sum of electronic and thermal Free Energies -978.303337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8501 -0.1685 0.1032 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8335 -130.6686 -130.8948 4.3860 -2.5906 4.9913

Report data Creative Commons License
This HTML file Creative Commons License