GENERAL INFO

Title: 000203398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120779
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: -573.440775943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0659 -3.4031 -0.0816 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7388 -74.5030 -82.6063 -10.7197 -0.3009 -0.1180

JOB |

Energies

Energy Value Units
SCF Done: -573.440780784 Eh
Zero-point correction 0.224193 Eh
Thermal correction to Energy 0.237572 Eh
Thermal correction to Enthalpy 0.238516 Eh
Thermal correction to Gibbs Free Energy 0.182945 Eh
Sum of electronic and zero-point Energies -573.216587 Eh
Sum of electronic and thermal Energies -573.203209 Eh
Sum of electronic and thermal Enthalpies -573.202264 Eh
Sum of electronic and thermal Free Energies -573.257835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1182 3.3403 0.0533 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9136 -75.0870 -82.6088 9.7792 0.1862 -0.1737

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