GENERAL INFO

Title: 000049529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33260
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: -804.405833622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3946 -2.8897 -1.1215 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4685 -107.8500 -107.6833 -2.4277 -1.0943 2.9950

JOB |

Energies

Energy Value Units
SCF Done: -804.405725300 Eh
Zero-point correction 0.321662 Eh
Thermal correction to Energy 0.338071 Eh
Thermal correction to Enthalpy 0.339015 Eh
Thermal correction to Gibbs Free Energy 0.275870 Eh
Sum of electronic and zero-point Energies -804.084063 Eh
Sum of electronic and thermal Energies -804.067654 Eh
Sum of electronic and thermal Enthalpies -804.066710 Eh
Sum of electronic and thermal Free Energies -804.129855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4025 -3.0078 0.7252 3.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5897 -107.0406 -108.4358 3.2061 -1.1141 -2.9338

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