GENERAL INFO

Title: 000208757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.690989319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5229 1.6496 -0.6077 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8418 -82.6404 -86.8759 -3.2850 0.6826 -5.8816

JOB |

Energies

Energy Value Units
SCF Done: -634.690934553 Eh
Zero-point correction 0.272674 Eh
Thermal correction to Energy 0.285767 Eh
Thermal correction to Enthalpy 0.286711 Eh
Thermal correction to Gibbs Free Energy 0.233865 Eh
Sum of electronic and zero-point Energies -634.418260 Eh
Sum of electronic and thermal Energies -634.405167 Eh
Sum of electronic and thermal Enthalpies -634.404223 Eh
Sum of electronic and thermal Free Energies -634.457070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4685 -1.8032 0.0593 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3061 -78.8267 -90.7519 -2.1090 1.4814 2.1630

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