GENERAL INFO

Title: 000118307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 1
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: -784.511480451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3862 1.9736 3.2464 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4506 -110.8514 -107.0152 -0.3971 -1.6775 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -784.511340847 Eh
Zero-point correction 0.330978 Eh
Thermal correction to Energy 0.347989 Eh
Thermal correction to Enthalpy 0.348934 Eh
Thermal correction to Gibbs Free Energy 0.286764 Eh
Sum of electronic and zero-point Energies -784.180363 Eh
Sum of electronic and thermal Energies -784.163352 Eh
Sum of electronic and thermal Enthalpies -784.162407 Eh
Sum of electronic and thermal Free Energies -784.224577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3718 2.6951 2.6798 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5451 -106.2004 -111.7761 1.4091 1.9554 -1.0141

Report data Creative Commons License
This HTML file Creative Commons License