GENERAL INFO

Title: 000046069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31489
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: -804.392977512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5016 1.2124 -0.2943 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7049 -106.6890 -109.1194 -9.1079 3.8976 -0.2117

JOB |

Energies

Energy Value Units
SCF Done: -804.392957061 Eh
Zero-point correction 0.319001 Eh
Thermal correction to Energy 0.337322 Eh
Thermal correction to Enthalpy 0.338266 Eh
Thermal correction to Gibbs Free Energy 0.271409 Eh
Sum of electronic and zero-point Energies -804.073956 Eh
Sum of electronic and thermal Energies -804.055635 Eh
Sum of electronic and thermal Enthalpies -804.054691 Eh
Sum of electronic and thermal Free Energies -804.121548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4109 -1.2796 0.0526 1.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2194 -105.1432 -109.0997 -11.7800 -0.8792 -0.3820

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