GENERAL INFO

Title: 000245381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152509
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: -675.384230142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 0.1406 -2.6879 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2094 -92.5962 -101.8685 1.1571 -4.4407 3.2940

JOB |

Energies

Energy Value Units
SCF Done: -675.384302947 Eh
Zero-point correction 0.336500 Eh
Thermal correction to Energy 0.353551 Eh
Thermal correction to Enthalpy 0.354495 Eh
Thermal correction to Gibbs Free Energy 0.290286 Eh
Sum of electronic and zero-point Energies -675.047803 Eh
Sum of electronic and thermal Energies -675.030752 Eh
Sum of electronic and thermal Enthalpies -675.029808 Eh
Sum of electronic and thermal Free Energies -675.094017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 2.7695 -0.0607 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9359 -99.5203 -92.0034 7.1629 1.2875 -3.1290

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