GENERAL INFO

Title: 000183808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113094
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: -977.831639802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 -3.1760 3.4796 4.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3404 -107.8759 -128.0600 -11.2016 0.7283 18.4637

JOB |

Energies

Energy Value Units
SCF Done: -977.831656596 Eh
Zero-point correction 0.364698 Eh
Thermal correction to Energy 0.386407 Eh
Thermal correction to Enthalpy 0.387351 Eh
Thermal correction to Gibbs Free Energy 0.311127 Eh
Sum of electronic and zero-point Energies -977.466958 Eh
Sum of electronic and thermal Energies -977.445250 Eh
Sum of electronic and thermal Enthalpies -977.444306 Eh
Sum of electronic and thermal Free Energies -977.520530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 1.1196 -4.5693 4.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9465 -107.0211 -133.8052 8.7123 11.6422 13.3156

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