GENERAL INFO

Title: 000069929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49528
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: -977.890944826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0978 -0.2560 -0.0077 1.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9459 -112.5947 -122.7260 7.7841 4.9829 -5.3353

JOB |

Energies

Energy Value Units
SCF Done: -977.890917841 Eh
Zero-point correction 0.363529 Eh
Thermal correction to Energy 0.386892 Eh
Thermal correction to Enthalpy 0.387837 Eh
Thermal correction to Gibbs Free Energy 0.303975 Eh
Sum of electronic and zero-point Energies -977.527389 Eh
Sum of electronic and thermal Energies -977.504025 Eh
Sum of electronic and thermal Enthalpies -977.503081 Eh
Sum of electronic and thermal Free Energies -977.586943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 0.0321 0.0109 1.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3361 -115.3768 -123.1767 7.0718 -3.7421 6.1562

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