GENERAL INFO

Title: 000176695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1032.00642826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4291 1.1164 1.2316 1.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5678 -128.1985 -133.0575 -0.8894 3.3173 12.8171

JOB |

Energies

Energy Value Units
SCF Done: -1032.00638932 Eh
Zero-point correction 0.354137 Eh
Thermal correction to Energy 0.378259 Eh
Thermal correction to Enthalpy 0.379203 Eh
Thermal correction to Gibbs Free Energy 0.299660 Eh
Sum of electronic and zero-point Energies -1031.652252 Eh
Sum of electronic and thermal Energies -1031.628130 Eh
Sum of electronic and thermal Enthalpies -1031.627186 Eh
Sum of electronic and thermal Free Energies -1031.706729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 -0.9319 1.4249 1.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3494 -132.2956 -129.1839 -2.0164 -3.6176 -12.5691

Report data Creative Commons License
This HTML file Creative Commons License