GENERAL INFO

Title: 000249556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.170782841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 3.6412 -4.5133 5.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0319 -90.2955 -101.0578 3.0031 -3.0988 6.7734

JOB |

Energies

Energy Value Units
SCF Done: -674.170775183 Eh
Zero-point correction 0.308285 Eh
Thermal correction to Energy 0.327175 Eh
Thermal correction to Enthalpy 0.328119 Eh
Thermal correction to Gibbs Free Energy 0.260743 Eh
Sum of electronic and zero-point Energies -673.862491 Eh
Sum of electronic and thermal Energies -673.843600 Eh
Sum of electronic and thermal Enthalpies -673.842656 Eh
Sum of electronic and thermal Free Energies -673.910032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9943 2.6931 -5.0394 5.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7853 -89.7201 -104.9748 1.3854 -0.9510 6.1281

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