GENERAL INFO

Title: 000002473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213
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: -804.337784964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8177 2.1454 2.6262 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6144 -111.8984 -110.0984 -3.4889 9.7964 -0.6958

JOB |

Energies

Energy Value Units
SCF Done: -804.337808389 Eh
Zero-point correction 0.315006 Eh
Thermal correction to Energy 0.334661 Eh
Thermal correction to Enthalpy 0.335605 Eh
Thermal correction to Gibbs Free Energy 0.265701 Eh
Sum of electronic and zero-point Energies -804.022802 Eh
Sum of electronic and thermal Energies -804.003147 Eh
Sum of electronic and thermal Enthalpies -804.002203 Eh
Sum of electronic and thermal Free Energies -804.072107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3041 2.1827 2.3880 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2917 -110.9835 -112.7020 -5.0183 7.7944 -1.4466

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