GENERAL INFO

Title: 000036535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 3
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: -956.862701955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0165 0.1962 -0.7727 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2873 -118.8463 -124.3171 -10.2277 13.7085 -2.9469

JOB |

Energies

Energy Value Units
SCF Done: -956.862625686 Eh
Zero-point correction 0.357164 Eh
Thermal correction to Energy 0.378213 Eh
Thermal correction to Enthalpy 0.379157 Eh
Thermal correction to Gibbs Free Energy 0.304592 Eh
Sum of electronic and zero-point Energies -956.505461 Eh
Sum of electronic and thermal Energies -956.484413 Eh
Sum of electronic and thermal Enthalpies -956.483468 Eh
Sum of electronic and thermal Free Energies -956.558034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0216 -0.5839 -0.4886 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6724 -116.6624 -126.3885 -12.3100 -11.3346 1.3453

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