GENERAL INFO

Title: 000093406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.561380835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0566 -0.8074 0.0821 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6684 -93.8316 -90.7896 3.8476 -1.6810 0.4202

JOB |

Energies

Energy Value Units
SCF Done: -649.561400902 Eh
Zero-point correction 0.235072 Eh
Thermal correction to Energy 0.249126 Eh
Thermal correction to Enthalpy 0.250071 Eh
Thermal correction to Gibbs Free Energy 0.194157 Eh
Sum of electronic and zero-point Energies -649.326329 Eh
Sum of electronic and thermal Energies -649.312274 Eh
Sum of electronic and thermal Enthalpies -649.311330 Eh
Sum of electronic and thermal Free Energies -649.367244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0246 0.8839 -0.0922 2.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9951 -93.9947 -90.8012 -2.8152 1.4674 0.4613

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