GENERAL INFO

Title: 000117187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89713
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: -751.734548556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 0.8178 3.4513 3.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3286 -99.9388 -99.9281 0.6598 4.3963 3.6031

JOB |

Energies

Energy Value Units
SCF Done: -751.734551046 Eh
Zero-point correction 0.359834 Eh
Thermal correction to Energy 0.379651 Eh
Thermal correction to Enthalpy 0.380595 Eh
Thermal correction to Gibbs Free Energy 0.310706 Eh
Sum of electronic and zero-point Energies -751.374717 Eh
Sum of electronic and thermal Energies -751.354900 Eh
Sum of electronic and thermal Enthalpies -751.353956 Eh
Sum of electronic and thermal Free Energies -751.423845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 -1.7172 3.2938 3.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2557 -96.5652 -100.7438 4.7208 -2.5181 -5.0268

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