GENERAL INFO

Title: 000109564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.491322623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7002 1.7875 1.1076 7.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4724 -81.7752 -81.7797 2.0332 3.7601 1.0563

JOB |

Energies

Energy Value Units
SCF Done: -648.491330875 Eh
Zero-point correction 0.227570 Eh
Thermal correction to Energy 0.241743 Eh
Thermal correction to Enthalpy 0.242687 Eh
Thermal correction to Gibbs Free Energy 0.184302 Eh
Sum of electronic and zero-point Energies -648.263761 Eh
Sum of electronic and thermal Energies -648.249588 Eh
Sum of electronic and thermal Enthalpies -648.248644 Eh
Sum of electronic and thermal Free Energies -648.307029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6824 2.1433 -0.2501 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7680 -80.7564 -82.8497 4.5367 1.8762 0.0439

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