GENERAL INFO

Title: 000049798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.845960300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -3.7655 1.2749 5.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0142 -142.8229 -131.2422 -14.1108 -3.5744 1.2499

JOB |

Energies

Energy Value Units
SCF Done: -979.845981730 Eh
Zero-point correction 0.383197 Eh
Thermal correction to Energy 0.403857 Eh
Thermal correction to Enthalpy 0.404801 Eh
Thermal correction to Gibbs Free Energy 0.331193 Eh
Sum of electronic and zero-point Energies -979.462784 Eh
Sum of electronic and thermal Energies -979.442125 Eh
Sum of electronic and thermal Enthalpies -979.441180 Eh
Sum of electronic and thermal Free Energies -979.514789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0631 3.4780 -1.9222 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7029 -140.5281 -130.5384 14.5851 3.2624 3.3987

Report data Creative Commons License
This HTML file Creative Commons License