GENERAL INFO

Title: 000006875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3290
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: -804.412610606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -0.9016 -0.3124 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2161 -105.3899 -108.6996 7.1257 0.5001 1.6405

JOB |

Energies

Energy Value Units
SCF Done: -804.412576895 Eh
Zero-point correction 0.321730 Eh
Thermal correction to Energy 0.338939 Eh
Thermal correction to Enthalpy 0.339884 Eh
Thermal correction to Gibbs Free Energy 0.274127 Eh
Sum of electronic and zero-point Energies -804.090847 Eh
Sum of electronic and thermal Energies -804.073637 Eh
Sum of electronic and thermal Enthalpies -804.072693 Eh
Sum of electronic and thermal Free Energies -804.138450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0353 -0.9093 0.2398 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3977 -105.3020 -108.9755 -6.6331 -0.0562 -1.3331

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