GENERAL INFO

Title: 000118398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90315
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: -635.930488147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 -2.1857 -2.8851 3.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4155 -86.7851 -94.5838 -1.1377 -4.8877 -1.7406

JOB |

Energies

Energy Value Units
SCF Done: -635.930476120 Eh
Zero-point correction 0.290574 Eh
Thermal correction to Energy 0.307114 Eh
Thermal correction to Enthalpy 0.308058 Eh
Thermal correction to Gibbs Free Energy 0.244101 Eh
Sum of electronic and zero-point Energies -635.639902 Eh
Sum of electronic and thermal Energies -635.623362 Eh
Sum of electronic and thermal Enthalpies -635.622418 Eh
Sum of electronic and thermal Free Energies -635.686375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3808 2.2102 2.8617 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4335 -86.4380 -94.9472 0.7369 4.1285 -1.6677

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