GENERAL INFO

Title: 000043021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.655310794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 -2.1288 -0.7948 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2432 -141.6353 -125.0231 -28.1383 -0.5090 -2.5398

JOB |

Energies

Energy Value Units
SCF Done: -955.655313004 Eh
Zero-point correction 0.335773 Eh
Thermal correction to Energy 0.355292 Eh
Thermal correction to Enthalpy 0.356236 Eh
Thermal correction to Gibbs Free Energy 0.285664 Eh
Sum of electronic and zero-point Energies -955.319540 Eh
Sum of electronic and thermal Energies -955.300021 Eh
Sum of electronic and thermal Enthalpies -955.299077 Eh
Sum of electronic and thermal Free Energies -955.369649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8397 2.1240 -0.7935 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5371 -142.0832 -125.0204 -28.0875 0.6221 2.2803

Report data Creative Commons License
This HTML file Creative Commons License