GENERAL INFO

Title: 000000409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5092
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: -573.345062150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4716 2.4044 5.7464 6.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0174 -73.6392 -84.7415 -2.8392 0.3310 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -573.345079180 Eh
Zero-point correction 0.225867 Eh
Thermal correction to Energy 0.237561 Eh
Thermal correction to Enthalpy 0.238505 Eh
Thermal correction to Gibbs Free Energy 0.188111 Eh
Sum of electronic and zero-point Energies -573.119212 Eh
Sum of electronic and thermal Energies -573.107519 Eh
Sum of electronic and thermal Enthalpies -573.106574 Eh
Sum of electronic and thermal Free Energies -573.156968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2900 1.9013 -6.0038 6.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4158 -74.2595 -84.7231 2.9771 -0.9581 -1.0027

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