GENERAL INFO

Title: 000010257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.723674634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1014 -1.5079 -0.3396 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9781 -74.5480 -93.6735 -13.8321 0.0532 4.2666

JOB |

Energies

Energy Value Units
SCF Done: -650.723683228 Eh
Zero-point correction 0.257787 Eh
Thermal correction to Energy 0.272568 Eh
Thermal correction to Enthalpy 0.273512 Eh
Thermal correction to Gibbs Free Energy 0.215184 Eh
Sum of electronic and zero-point Energies -650.465896 Eh
Sum of electronic and thermal Energies -650.451115 Eh
Sum of electronic and thermal Enthalpies -650.450171 Eh
Sum of electronic and thermal Free Energies -650.508499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0276 -1.5583 0.3433 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9780 -75.7192 -93.6890 14.8112 -0.2004 -4.1874

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