GENERAL INFO

Title: 000089179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -648.337346849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0483 -0.9921 0.0850 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4030 -86.1927 -89.4305 -14.7213 2.0861 4.4762

JOB |

Energies

Energy Value Units
SCF Done: -648.337344684 Eh
Zero-point correction 0.212408 Eh
Thermal correction to Energy 0.226012 Eh
Thermal correction to Enthalpy 0.226956 Eh
Thermal correction to Gibbs Free Energy 0.171932 Eh
Sum of electronic and zero-point Energies -648.124937 Eh
Sum of electronic and thermal Energies -648.111333 Eh
Sum of electronic and thermal Enthalpies -648.110389 Eh
Sum of electronic and thermal Free Energies -648.165412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0431 1.0092 0.0674 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8539 -86.2777 -89.4343 -14.6004 -2.1438 -4.3754

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