GENERAL INFO

Title: 000201858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.012954157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3383 2.9936 -0.4755 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2911 -110.1740 -85.6519 -0.5535 -3.0676 -1.7510

JOB |

Energies

Energy Value Units
SCF Done: -711.012972649 Eh
Zero-point correction 0.299415 Eh
Thermal correction to Energy 0.314224 Eh
Thermal correction to Enthalpy 0.315169 Eh
Thermal correction to Gibbs Free Energy 0.256555 Eh
Sum of electronic and zero-point Energies -710.713557 Eh
Sum of electronic and thermal Energies -710.698748 Eh
Sum of electronic and thermal Enthalpies -710.697804 Eh
Sum of electronic and thermal Free Energies -710.756418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5608 1.5451 -2.4811 3.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6335 -87.8508 -107.8273 -2.2210 -1.5621 7.3763

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