GENERAL INFO

Title: 000202393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121284
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: -635.883545724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0307 -1.3183 -0.6800 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4802 -90.2305 -89.9286 0.8679 0.1511 -1.9551

JOB |

Energies

Energy Value Units
SCF Done: -635.883559329 Eh
Zero-point correction 0.294666 Eh
Thermal correction to Energy 0.309058 Eh
Thermal correction to Enthalpy 0.310002 Eh
Thermal correction to Gibbs Free Energy 0.253445 Eh
Sum of electronic and zero-point Energies -635.588893 Eh
Sum of electronic and thermal Energies -635.574501 Eh
Sum of electronic and thermal Enthalpies -635.573557 Eh
Sum of electronic and thermal Free Energies -635.630114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9921 -1.4391 0.4557 1.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6566 -90.8863 -89.2947 -0.9089 -0.0018 1.8068

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