GENERAL INFO

Title: 000032160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.538315047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6380 2.6849 0.1458 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4224 -107.4391 -117.1053 2.5624 6.4882 2.5824

JOB |

Energies

Energy Value Units
SCF Done: -900.538310917 Eh
Zero-point correction 0.328931 Eh
Thermal correction to Energy 0.350587 Eh
Thermal correction to Enthalpy 0.351531 Eh
Thermal correction to Gibbs Free Energy 0.274337 Eh
Sum of electronic and zero-point Energies -900.209380 Eh
Sum of electronic and thermal Energies -900.187724 Eh
Sum of electronic and thermal Enthalpies -900.186779 Eh
Sum of electronic and thermal Free Energies -900.263974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5078 -2.7551 0.2285 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0744 -106.5410 -117.8006 -5.0558 -4.5965 0.8683

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