GENERAL INFO

Title: 000222679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO4
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: -864.923039374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0874 -0.1253 -0.0104 3.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0785 -113.3383 -112.7625 3.3727 5.1046 0.5133

JOB |

Energies

Energy Value Units
SCF Done: -864.922991055 Eh
Zero-point correction 0.369458 Eh
Thermal correction to Energy 0.391394 Eh
Thermal correction to Enthalpy 0.392338 Eh
Thermal correction to Gibbs Free Energy 0.315207 Eh
Sum of electronic and zero-point Energies -864.553533 Eh
Sum of electronic and thermal Energies -864.531597 Eh
Sum of electronic and thermal Enthalpies -864.530653 Eh
Sum of electronic and thermal Free Energies -864.607784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 0.0854 -0.1231 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0028 -113.4011 -112.9092 3.0672 -4.1321 -0.3993

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