GENERAL INFO

Title: 000013913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9663
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: -649.480454521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1848 -2.9731 -0.3946 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3853 -91.7601 -90.4860 -2.0581 -1.5619 0.9342

JOB |

Energies

Energy Value Units
SCF Done: -649.480436757 Eh
Zero-point correction 0.234677 Eh
Thermal correction to Energy 0.248644 Eh
Thermal correction to Enthalpy 0.249588 Eh
Thermal correction to Gibbs Free Energy 0.192273 Eh
Sum of electronic and zero-point Energies -649.245759 Eh
Sum of electronic and thermal Energies -649.231793 Eh
Sum of electronic and thermal Enthalpies -649.230849 Eh
Sum of electronic and thermal Free Energies -649.288164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -2.9891 -0.2274 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4806 -91.7105 -90.5235 -1.3359 -1.8207 1.1245

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