GENERAL INFO

Title: 000108029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -726.820959405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4215 -0.8252 0.9051 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5601 -74.1763 -106.7970 -6.6938 -4.6512 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -726.820954610 Eh
Zero-point correction 0.271843 Eh
Thermal correction to Energy 0.286770 Eh
Thermal correction to Enthalpy 0.287714 Eh
Thermal correction to Gibbs Free Energy 0.229721 Eh
Sum of electronic and zero-point Energies -726.549112 Eh
Sum of electronic and thermal Energies -726.534185 Eh
Sum of electronic and thermal Enthalpies -726.533241 Eh
Sum of electronic and thermal Free Energies -726.591234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 -0.7830 0.8636 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1600 -73.4900 -106.9844 -5.3952 -4.5837 0.3617

Report data Creative Commons License
This HTML file Creative Commons License