GENERAL INFO

Title: 000180559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -880.732893840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5396 2.9002 0.0261 9.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3091 -107.2826 -113.6776 1.9477 -9.0859 0.8146

JOB |

Energies

Energy Value Units
SCF Done: -880.732894431 Eh
Zero-point correction 0.344366 Eh
Thermal correction to Energy 0.364921 Eh
Thermal correction to Enthalpy 0.365865 Eh
Thermal correction to Gibbs Free Energy 0.291071 Eh
Sum of electronic and zero-point Energies -880.388528 Eh
Sum of electronic and thermal Energies -880.367974 Eh
Sum of electronic and thermal Enthalpies -880.367030 Eh
Sum of electronic and thermal Free Energies -880.441823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8897 -0.9541 0.8405 9.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7019 -114.6729 -110.9633 12.1920 -5.7300 4.3287

Report data Creative Commons License
This HTML file Creative Commons License