GENERAL INFO

Title: 000178511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -789.702643883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 3.1357 -1.0478 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4683 -111.3036 -110.4856 -3.3601 2.5717 6.3045

JOB |

Energies

Energy Value Units
SCF Done: -789.702528211 Eh
Zero-point correction 0.367007 Eh
Thermal correction to Energy 0.385747 Eh
Thermal correction to Enthalpy 0.386691 Eh
Thermal correction to Gibbs Free Energy 0.318780 Eh
Sum of electronic and zero-point Energies -789.335521 Eh
Sum of electronic and thermal Energies -789.316781 Eh
Sum of electronic and thermal Enthalpies -789.315837 Eh
Sum of electronic and thermal Free Energies -789.383749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -3.2741 -0.4407 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5920 -115.9947 -105.6800 3.9172 -0.9275 3.3422

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