GENERAL INFO

Title: 000132023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -686.688149484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2908 -0.1903 0.4740 1.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4514 -93.3714 -93.2526 20.9723 -3.6637 2.9720

JOB |

Energies

Energy Value Units
SCF Done: -686.688143946 Eh
Zero-point correction 0.235069 Eh
Thermal correction to Energy 0.250153 Eh
Thermal correction to Enthalpy 0.251097 Eh
Thermal correction to Gibbs Free Energy 0.190425 Eh
Sum of electronic and zero-point Energies -686.453075 Eh
Sum of electronic and thermal Energies -686.437991 Eh
Sum of electronic and thermal Enthalpies -686.437047 Eh
Sum of electronic and thermal Free Energies -686.497719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2785 0.2522 -0.4792 1.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4439 -95.0653 -92.1933 -20.9893 0.8183 1.9890

Report data Creative Commons License
This HTML file Creative Commons License