GENERAL INFO

Title: 000158574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.483134955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 -3.6137 -2.3595 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1653 -112.2054 -117.1340 0.9696 -5.7666 1.3998

JOB |

Energies

Energy Value Units
SCF Done: -879.483071793 Eh
Zero-point correction 0.318380 Eh
Thermal correction to Energy 0.339313 Eh
Thermal correction to Enthalpy 0.340257 Eh
Thermal correction to Gibbs Free Energy 0.267407 Eh
Sum of electronic and zero-point Energies -879.164692 Eh
Sum of electronic and thermal Energies -879.143759 Eh
Sum of electronic and thermal Enthalpies -879.142815 Eh
Sum of electronic and thermal Free Energies -879.215665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 3.4904 2.4311 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7636 -112.0491 -118.6047 -1.6337 5.2501 0.2385

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