GENERAL INFO

Title: 000222426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.399492154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 0.0468 -2.9346 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8195 -90.1958 -102.2775 -0.8002 -4.5267 0.1337

JOB |

Energies

Energy Value Units
SCF Done: -675.399382599 Eh
Zero-point correction 0.335372 Eh
Thermal correction to Energy 0.351724 Eh
Thermal correction to Enthalpy 0.352668 Eh
Thermal correction to Gibbs Free Energy 0.292278 Eh
Sum of electronic and zero-point Energies -675.064010 Eh
Sum of electronic and thermal Energies -675.047659 Eh
Sum of electronic and thermal Enthalpies -675.046715 Eh
Sum of electronic and thermal Free Energies -675.107105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 1.9932 -2.1098 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7997 -96.3663 -95.2712 -3.4682 3.2023 5.5914

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