GENERAL INFO

Title: 000285612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179133
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: -594.283343661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0687 -1.3920 -0.0007 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5589 -70.4134 -86.0317 10.1641 0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -594.283378539 Eh
Zero-point correction 0.220467 Eh
Thermal correction to Energy 0.232190 Eh
Thermal correction to Enthalpy 0.233134 Eh
Thermal correction to Gibbs Free Energy 0.183194 Eh
Sum of electronic and zero-point Energies -594.062911 Eh
Sum of electronic and thermal Energies -594.051189 Eh
Sum of electronic and thermal Enthalpies -594.050245 Eh
Sum of electronic and thermal Free Energies -594.100184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7900 2.0311 -0.0007 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8299 -73.9472 -86.0333 12.6432 0.0002 0.0004

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