GENERAL INFO

Title: 000023549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15991
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: -573.455806210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8393 -4.1535 0.0612 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2234 -74.3775 -82.2662 8.9958 0.2063 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -573.455804316 Eh
Zero-point correction 0.223353 Eh
Thermal correction to Energy 0.236435 Eh
Thermal correction to Enthalpy 0.237379 Eh
Thermal correction to Gibbs Free Energy 0.182877 Eh
Sum of electronic and zero-point Energies -573.232451 Eh
Sum of electronic and thermal Energies -573.219370 Eh
Sum of electronic and thermal Enthalpies -573.218426 Eh
Sum of electronic and thermal Free Energies -573.272928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9173 4.1180 0.0603 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3624 -74.7572 -82.2653 8.1681 -0.2347 0.0488

Report data Creative Commons License
This HTML file Creative Commons License