GENERAL INFO

Title: 000241016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.508667207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4763 -1.4280 1.0360 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7480 -79.1580 -90.4847 2.6390 -3.8780 -1.1004

JOB |

Energies

Energy Value Units
SCF Done: -649.508659769 Eh
Zero-point correction 0.238198 Eh
Thermal correction to Energy 0.250851 Eh
Thermal correction to Enthalpy 0.251796 Eh
Thermal correction to Gibbs Free Energy 0.198271 Eh
Sum of electronic and zero-point Energies -649.270462 Eh
Sum of electronic and thermal Energies -649.257808 Eh
Sum of electronic and thermal Enthalpies -649.256864 Eh
Sum of electronic and thermal Free Energies -649.310389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4621 1.5742 0.8580 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3987 -78.9773 -90.8058 2.6135 3.3031 0.1715

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