GENERAL INFO

Title: 000035912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24121
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: -804.406174407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 2.4638 -2.1245 3.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1769 -104.0423 -109.7135 1.6390 0.7129 -0.6841

JOB |

Energies

Energy Value Units
SCF Done: -804.406204926 Eh
Zero-point correction 0.320138 Eh
Thermal correction to Energy 0.337685 Eh
Thermal correction to Enthalpy 0.338629 Eh
Thermal correction to Gibbs Free Energy 0.273541 Eh
Sum of electronic and zero-point Energies -804.086067 Eh
Sum of electronic and thermal Energies -804.068520 Eh
Sum of electronic and thermal Enthalpies -804.067576 Eh
Sum of electronic and thermal Free Energies -804.132664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8400 2.7705 1.7287 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2467 -104.0889 -110.2182 -1.3924 -0.1000 -0.3509

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