GENERAL INFO

Title: 000065742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.147743673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0682 -2.1240 -0.6619 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3373 -90.7865 -105.6810 -0.8513 -7.1209 -1.4381

JOB |

Energies

Energy Value Units
SCF Done: -786.147744963 Eh
Zero-point correction 0.299612 Eh
Thermal correction to Energy 0.317248 Eh
Thermal correction to Enthalpy 0.318192 Eh
Thermal correction to Gibbs Free Energy 0.255400 Eh
Sum of electronic and zero-point Energies -785.848133 Eh
Sum of electronic and thermal Energies -785.830497 Eh
Sum of electronic and thermal Enthalpies -785.829552 Eh
Sum of electronic and thermal Free Energies -785.892345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 2.0847 0.6567 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0658 -90.7370 -105.9236 0.7955 6.8492 -1.4567

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