GENERAL INFO

Title: 000249222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.359693804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 -2.7916 -2.1523 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3899 -97.1762 -108.9773 -3.9307 -5.5635 -7.7341

JOB |

Energies

Energy Value Units
SCF Done: -749.359660278 Eh
Zero-point correction 0.318793 Eh
Thermal correction to Energy 0.336286 Eh
Thermal correction to Enthalpy 0.337231 Eh
Thermal correction to Gibbs Free Energy 0.270291 Eh
Sum of electronic and zero-point Energies -749.040868 Eh
Sum of electronic and thermal Energies -749.023374 Eh
Sum of electronic and thermal Enthalpies -749.022430 Eh
Sum of electronic and thermal Free Energies -749.089369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8173 -2.4554 -2.4260 3.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3164 -109.1112 -95.9186 8.9263 5.5694 -5.3035

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