GENERAL INFO

Title: 000090687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.470974694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6796 3.6910 0.5024 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1465 -71.7428 -82.3288 12.1760 4.6593 -0.1726

JOB |

Energies

Energy Value Units
SCF Done: -573.470979911 Eh
Zero-point correction 0.225203 Eh
Thermal correction to Energy 0.238560 Eh
Thermal correction to Enthalpy 0.239504 Eh
Thermal correction to Gibbs Free Energy 0.184559 Eh
Sum of electronic and zero-point Energies -573.245777 Eh
Sum of electronic and thermal Energies -573.232420 Eh
Sum of electronic and thermal Enthalpies -573.231476 Eh
Sum of electronic and thermal Free Energies -573.286421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6954 -3.6809 0.4919 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6883 -71.7958 -82.4206 11.6381 -4.3952 0.2686

Report data Creative Commons License
This HTML file Creative Commons License