GENERAL INFO

Title: 000245387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.549900572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8015 4.3697 -1.2952 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0412 -104.2459 -98.6270 -3.2888 5.1867 -0.6436

JOB |

Energies

Energy Value Units
SCF Done: -750.549916574 Eh
Zero-point correction 0.337232 Eh
Thermal correction to Energy 0.357412 Eh
Thermal correction to Enthalpy 0.358356 Eh
Thermal correction to Gibbs Free Energy 0.284291 Eh
Sum of electronic and zero-point Energies -750.212684 Eh
Sum of electronic and thermal Energies -750.192504 Eh
Sum of electronic and thermal Enthalpies -750.191560 Eh
Sum of electronic and thermal Free Energies -750.265626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8551 4.5357 0.0643 4.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0268 -104.9121 -99.1931 -4.3452 4.9020 -2.0618

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