GENERAL INFO

Title: 000106462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -955.763016814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3884 6.2080 -0.1882 9.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7137 -112.0249 -119.8485 -22.2440 0.6685 7.1811

JOB |

Energies

Energy Value Units
SCF Done: -955.763051735 Eh
Zero-point correction 0.346347 Eh
Thermal correction to Energy 0.368605 Eh
Thermal correction to Enthalpy 0.369549 Eh
Thermal correction to Gibbs Free Energy 0.293978 Eh
Sum of electronic and zero-point Energies -955.416705 Eh
Sum of electronic and thermal Energies -955.394447 Eh
Sum of electronic and thermal Enthalpies -955.393502 Eh
Sum of electronic and thermal Free Energies -955.469073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3243 7.2899 -0.1292 9.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3805 -118.0492 -120.7158 -24.6195 1.8795 0.0522

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