GENERAL INFO

Title: 000050232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32989
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: -573.365498401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8147 2.8136 -0.8865 4.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3910 -74.7302 -77.8245 9.9949 -0.1820 -0.6074

JOB |

Energies

Energy Value Units
SCF Done: -573.365490985 Eh
Zero-point correction 0.221763 Eh
Thermal correction to Energy 0.235007 Eh
Thermal correction to Enthalpy 0.235951 Eh
Thermal correction to Gibbs Free Energy 0.181619 Eh
Sum of electronic and zero-point Energies -573.143728 Eh
Sum of electronic and thermal Energies -573.130484 Eh
Sum of electronic and thermal Enthalpies -573.129540 Eh
Sum of electronic and thermal Free Energies -573.183872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9701 2.3027 -1.4790 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0377 -73.8114 -77.4980 8.5658 -2.1454 -1.2463

Report data Creative Commons License
This HTML file Creative Commons License