GENERAL INFO

Title: 000028207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18026
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: -648.603378913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9186 -3.9141 0.2064 4.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7019 -73.6937 -87.7760 16.7513 -1.5382 -0.6170

JOB |

Energies

Energy Value Units
SCF Done: -648.603359426 Eh
Zero-point correction 0.227768 Eh
Thermal correction to Energy 0.241915 Eh
Thermal correction to Enthalpy 0.242859 Eh
Thermal correction to Gibbs Free Energy 0.186537 Eh
Sum of electronic and zero-point Energies -648.375592 Eh
Sum of electronic and thermal Energies -648.361444 Eh
Sum of electronic and thermal Enthalpies -648.360500 Eh
Sum of electronic and thermal Free Energies -648.416823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8357 3.9589 -0.0130 4.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1715 -74.6156 -87.8096 -16.9224 -0.0675 -0.0771

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