GENERAL INFO

Title: 000185527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -594.250843467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -2.8674 0.3718 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9110 -89.1656 -80.1587 6.4864 0.6202 -4.6054

JOB |

Energies

Energy Value Units
SCF Done: -594.250892070 Eh
Zero-point correction 0.223421 Eh
Thermal correction to Energy 0.234120 Eh
Thermal correction to Enthalpy 0.235064 Eh
Thermal correction to Gibbs Free Energy 0.187093 Eh
Sum of electronic and zero-point Energies -594.027471 Eh
Sum of electronic and thermal Energies -594.016772 Eh
Sum of electronic and thermal Enthalpies -594.015828 Eh
Sum of electronic and thermal Free Energies -594.063799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6957 -2.8404 -0.2227 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9347 -88.4834 -80.6496 -6.4064 1.0776 5.0005

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