GENERAL INFO

Title: 000036508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -765.148214635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 -2.8626 -1.5399 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8448 -97.4226 -102.7821 0.0589 0.4538 0.2148

JOB |

Energies

Energy Value Units
SCF Done: -765.148223531 Eh
Zero-point correction 0.291203 Eh
Thermal correction to Energy 0.307829 Eh
Thermal correction to Enthalpy 0.308773 Eh
Thermal correction to Gibbs Free Energy 0.244964 Eh
Sum of electronic and zero-point Energies -764.857020 Eh
Sum of electronic and thermal Energies -764.840395 Eh
Sum of electronic and thermal Enthalpies -764.839450 Eh
Sum of electronic and thermal Free Energies -764.903260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 3.1138 0.9264 3.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8870 -97.6194 -102.6868 0.3053 -0.0402 -0.9080

Report data Creative Commons License
This HTML file Creative Commons License