GENERAL INFO

Title: 000047062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.958083213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9758 -1.0810 0.1658 6.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.3041 -66.8040 -79.0728 4.8962 -4.5817 0.5598

JOB |

Energies

Energy Value Units
SCF Done: -648.958088117 Eh
Zero-point correction 0.242393 Eh
Thermal correction to Energy 0.256495 Eh
Thermal correction to Enthalpy 0.257440 Eh
Thermal correction to Gibbs Free Energy 0.201351 Eh
Sum of electronic and zero-point Energies -648.715695 Eh
Sum of electronic and thermal Energies -648.701593 Eh
Sum of electronic and thermal Enthalpies -648.700648 Eh
Sum of electronic and thermal Free Energies -648.756737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5489 -0.7231 -0.0118 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6313 -66.2445 -79.4709 7.2118 -0.0590 0.0487

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