GENERAL INFO

Title: 000190436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -993.945758181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -3.4157 -2.2710 4.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2253 -136.4276 -125.2612 -19.7190 3.0404 -6.4132

JOB |

Energies

Energy Value Units
SCF Done: -993.945735411 Eh
Zero-point correction 0.354436 Eh
Thermal correction to Energy 0.376532 Eh
Thermal correction to Enthalpy 0.377476 Eh
Thermal correction to Gibbs Free Energy 0.300231 Eh
Sum of electronic and zero-point Energies -993.591300 Eh
Sum of electronic and thermal Energies -993.569203 Eh
Sum of electronic and thermal Enthalpies -993.568259 Eh
Sum of electronic and thermal Free Energies -993.645504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 3.2640 2.4510 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9071 -136.8231 -124.5052 18.2814 -2.6017 -6.1168

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