GENERAL INFO

Title: 000050867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32652
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: -649.498969240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3860 -0.5510 1.6287 2.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1634 -81.5696 -92.0679 -0.1717 8.8237 -0.6320

JOB |

Energies

Energy Value Units
SCF Done: -649.498928139 Eh
Zero-point correction 0.237366 Eh
Thermal correction to Energy 0.251223 Eh
Thermal correction to Enthalpy 0.252167 Eh
Thermal correction to Gibbs Free Energy 0.195689 Eh
Sum of electronic and zero-point Energies -649.261562 Eh
Sum of electronic and thermal Energies -649.247706 Eh
Sum of electronic and thermal Enthalpies -649.246761 Eh
Sum of electronic and thermal Free Energies -649.303239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4500 0.6690 1.4824 2.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5762 -81.5419 -92.8154 -0.7154 -7.4138 -0.9588

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