GENERAL INFO

Title: 000268329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.310891943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2033 -1.1409 -0.0053 5.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1735 -69.4792 -86.0081 -8.8091 0.0725 -0.2436

JOB |

Energies

Energy Value Units
SCF Done: -594.310906257 Eh
Zero-point correction 0.219754 Eh
Thermal correction to Energy 0.232767 Eh
Thermal correction to Enthalpy 0.233711 Eh
Thermal correction to Gibbs Free Energy 0.180897 Eh
Sum of electronic and zero-point Energies -594.091152 Eh
Sum of electronic and thermal Energies -594.078140 Eh
Sum of electronic and thermal Enthalpies -594.077195 Eh
Sum of electronic and thermal Free Energies -594.130009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2407 0.9553 0.0005 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1043 -68.8838 -86.0116 -7.8691 -0.0007 -0.0014

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