GENERAL INFO

Title: 000015812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -574.570101675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9678 -1.3091 -0.1141 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0717 -74.3248 -79.8882 0.7755 -5.0752 -0.1903

JOB |

Energies

Energy Value Units
SCF Done: -574.570066694 Eh
Zero-point correction 0.245547 Eh
Thermal correction to Energy 0.259198 Eh
Thermal correction to Enthalpy 0.260142 Eh
Thermal correction to Gibbs Free Energy 0.205346 Eh
Sum of electronic and zero-point Energies -574.324519 Eh
Sum of electronic and thermal Energies -574.310869 Eh
Sum of electronic and thermal Enthalpies -574.309924 Eh
Sum of electronic and thermal Free Energies -574.364721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0559 -1.0027 0.1341 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9345 -74.5485 -80.2428 1.1181 -4.0451 1.3300

Report data Creative Commons License
This HTML file Creative Commons License