GENERAL INFO

Title: 000207747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123359
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: -804.383852368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 4.7783 0.1941 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3246 -106.0069 -112.1547 -3.2890 0.8093 0.8939

JOB |

Energies

Energy Value Units
SCF Done: -804.383846598 Eh
Zero-point correction 0.316042 Eh
Thermal correction to Energy 0.335020 Eh
Thermal correction to Enthalpy 0.335964 Eh
Thermal correction to Gibbs Free Energy 0.268567 Eh
Sum of electronic and zero-point Energies -804.067804 Eh
Sum of electronic and thermal Energies -804.048827 Eh
Sum of electronic and thermal Enthalpies -804.047883 Eh
Sum of electronic and thermal Free Energies -804.115280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9971 4.7942 -0.1318 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1699 -105.9997 -112.0552 -2.2612 2.5041 -0.1917

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