GENERAL INFO

Title: 000208637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 4
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: -864.954940319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1684 3.5573 0.2618 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7841 -111.2117 -109.1337 -0.4320 -5.2988 -4.5303

JOB |

Energies

Energy Value Units
SCF Done: -864.954948475 Eh
Zero-point correction 0.366104 Eh
Thermal correction to Energy 0.388907 Eh
Thermal correction to Enthalpy 0.389851 Eh
Thermal correction to Gibbs Free Energy 0.313201 Eh
Sum of electronic and zero-point Energies -864.588844 Eh
Sum of electronic and thermal Energies -864.566041 Eh
Sum of electronic and thermal Enthalpies -864.565097 Eh
Sum of electronic and thermal Free Energies -864.641747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 3.5374 0.3011 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1314 -111.3736 -108.8034 -0.3913 -5.3448 -4.5128

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