GENERAL INFO

Title: 000050738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32708
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: -766.347485262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9976 3.9023 -1.7895 5.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0897 -101.0840 -107.8086 -11.5178 -2.7579 -0.6422

JOB |

Energies

Energy Value Units
SCF Done: -766.347485842 Eh
Zero-point correction 0.311186 Eh
Thermal correction to Energy 0.329939 Eh
Thermal correction to Enthalpy 0.330883 Eh
Thermal correction to Gibbs Free Energy 0.263224 Eh
Sum of electronic and zero-point Energies -766.036300 Eh
Sum of electronic and thermal Energies -766.017547 Eh
Sum of electronic and thermal Enthalpies -766.016603 Eh
Sum of electronic and thermal Free Energies -766.084262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0475 3.8244 1.8719 5.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2224 -102.1845 -107.8654 11.3132 -1.4380 0.8467

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