GENERAL INFO

Title: 000046464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31147
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: -635.875970225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 -0.3882 -1.6129 1.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5956 -83.8626 -91.3580 -2.4474 7.2293 -1.5553

JOB |

Energies

Energy Value Units
SCF Done: -635.875973534 Eh
Zero-point correction 0.291882 Eh
Thermal correction to Energy 0.307292 Eh
Thermal correction to Enthalpy 0.308236 Eh
Thermal correction to Gibbs Free Energy 0.249124 Eh
Sum of electronic and zero-point Energies -635.584092 Eh
Sum of electronic and thermal Energies -635.568682 Eh
Sum of electronic and thermal Enthalpies -635.567738 Eh
Sum of electronic and thermal Free Energies -635.626849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 0.4966 1.5836 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0874 -84.3363 -91.4905 2.4732 -7.5279 -1.4035

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