GENERAL INFO

Title: 000115764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -635.882850940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 -0.9529 0.7534 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3404 -92.7625 -80.3249 4.7286 0.6327 0.5734

JOB |

Energies

Energy Value Units
SCF Done: -635.882752919 Eh
Zero-point correction 0.292501 Eh
Thermal correction to Energy 0.307747 Eh
Thermal correction to Enthalpy 0.308691 Eh
Thermal correction to Gibbs Free Energy 0.249456 Eh
Sum of electronic and zero-point Energies -635.590252 Eh
Sum of electronic and thermal Energies -635.575006 Eh
Sum of electronic and thermal Enthalpies -635.574062 Eh
Sum of electronic and thermal Free Energies -635.633297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3505 -1.1699 -0.5728 1.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1126 -91.9239 -80.6092 -3.9427 1.8581 1.6493

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