GENERAL INFO

Title: 000031128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20409
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: -804.404980501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 0.7704 1.1916 1.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0478 -110.0269 -115.2312 2.0078 12.2013 -1.5882

JOB |

Energies

Energy Value Units
SCF Done: -804.404986835 Eh
Zero-point correction 0.320078 Eh
Thermal correction to Energy 0.338243 Eh
Thermal correction to Enthalpy 0.339188 Eh
Thermal correction to Gibbs Free Energy 0.271215 Eh
Sum of electronic and zero-point Energies -804.084908 Eh
Sum of electronic and thermal Energies -804.066743 Eh
Sum of electronic and thermal Enthalpies -804.065799 Eh
Sum of electronic and thermal Free Energies -804.133771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 0.9387 1.0913 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9944 -114.1221 -110.9644 -10.3154 -3.9604 -2.8292

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