GENERAL INFO

Title: 000030511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 2
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: -804.373805238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 -2.8302 1.2747 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4545 -108.3767 -110.9199 4.2798 0.2028 0.4758

JOB |

Energies

Energy Value Units
SCF Done: -804.373804238 Eh
Zero-point correction 0.319317 Eh
Thermal correction to Energy 0.337290 Eh
Thermal correction to Enthalpy 0.338234 Eh
Thermal correction to Gibbs Free Energy 0.271581 Eh
Sum of electronic and zero-point Energies -804.054487 Eh
Sum of electronic and thermal Energies -804.036514 Eh
Sum of electronic and thermal Enthalpies -804.035570 Eh
Sum of electronic and thermal Free Energies -804.102223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 -2.4783 1.8578 3.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3428 -108.3104 -111.3598 3.0862 -0.0688 0.0890

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