GENERAL INFO

Title: 000118044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93216
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: -804.346591578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3380 1.1853 1.6008 3.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7382 -102.9227 -105.1522 -0.1058 0.1444 -4.4390

JOB |

Energies

Energy Value Units
SCF Done: -804.346563563 Eh
Zero-point correction 0.319001 Eh
Thermal correction to Energy 0.337121 Eh
Thermal correction to Enthalpy 0.338065 Eh
Thermal correction to Gibbs Free Energy 0.270747 Eh
Sum of electronic and zero-point Energies -804.027563 Eh
Sum of electronic and thermal Energies -804.009443 Eh
Sum of electronic and thermal Enthalpies -804.008498 Eh
Sum of electronic and thermal Free Energies -804.075816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 -0.2755 1.4098 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7032 -99.5774 -106.6584 -1.9241 -2.7072 -2.0436

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