GENERAL INFO

Title: 000050740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -766.351744563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7440 2.3684 1.7748 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3810 -103.6143 -103.7855 -9.2702 -5.1732 -0.6483

JOB |

Energies

Energy Value Units
SCF Done: -766.351797948 Eh
Zero-point correction 0.311651 Eh
Thermal correction to Energy 0.330279 Eh
Thermal correction to Enthalpy 0.331223 Eh
Thermal correction to Gibbs Free Energy 0.263146 Eh
Sum of electronic and zero-point Energies -766.040147 Eh
Sum of electronic and thermal Energies -766.021519 Eh
Sum of electronic and thermal Enthalpies -766.020575 Eh
Sum of electronic and thermal Free Energies -766.088652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4720 3.1157 1.0110 4.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9941 -102.2568 -103.4060 -13.5126 -2.3133 -0.4937

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