GENERAL INFO

Title: 000075861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.468200289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -2.5912 -0.4377 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2838 -78.6593 -87.4748 12.1396 3.1096 -2.3765

JOB |

Energies

Energy Value Units
SCF Done: -611.468193406 Eh
Zero-point correction 0.229782 Eh
Thermal correction to Energy 0.243123 Eh
Thermal correction to Enthalpy 0.244067 Eh
Thermal correction to Gibbs Free Energy 0.189403 Eh
Sum of electronic and zero-point Energies -611.238411 Eh
Sum of electronic and thermal Energies -611.225071 Eh
Sum of electronic and thermal Enthalpies -611.224126 Eh
Sum of electronic and thermal Free Energies -611.278790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8593 -2.6270 0.4606 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2505 -79.2484 -87.5833 -11.9952 3.0477 2.7246

Report data Creative Commons License
This HTML file Creative Commons License