GENERAL INFO

Title: 000032105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -977.876340139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9255 0.0516 1.8724 3.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4655 -104.7776 -130.6873 -11.4782 5.3817 -3.0832

JOB |

Energies

Energy Value Units
SCF Done: -977.876354312 Eh
Zero-point correction 0.364469 Eh
Thermal correction to Energy 0.386835 Eh
Thermal correction to Enthalpy 0.387779 Eh
Thermal correction to Gibbs Free Energy 0.311427 Eh
Sum of electronic and zero-point Energies -977.511885 Eh
Sum of electronic and thermal Energies -977.489519 Eh
Sum of electronic and thermal Enthalpies -977.488575 Eh
Sum of electronic and thermal Free Energies -977.564928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8913 -0.2286 -1.9117 3.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2672 -106.9543 -130.8914 13.6442 -4.6250 -1.6187

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