GENERAL INFO

Title: 000076499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -751.704149217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0548 3.2010 -0.3338 4.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9568 -101.1895 -99.1864 0.4042 -0.5735 12.6331

JOB |

Energies

Energy Value Units
SCF Done: -751.704152392 Eh
Zero-point correction 0.359180 Eh
Thermal correction to Energy 0.380074 Eh
Thermal correction to Enthalpy 0.381019 Eh
Thermal correction to Gibbs Free Energy 0.306001 Eh
Sum of electronic and zero-point Energies -751.344972 Eh
Sum of electronic and thermal Energies -751.324078 Eh
Sum of electronic and thermal Enthalpies -751.323134 Eh
Sum of electronic and thermal Free Energies -751.398151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0613 3.1914 0.3650 4.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7880 -100.7007 -99.9132 -0.1530 -0.0706 -12.8207

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