GENERAL INFO

Title: 000044934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.464242397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0686 5.9796 2.3682 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4037 -58.7064 -91.6574 -7.9974 9.3450 -1.9195

JOB |

Energies

Energy Value Units
SCF Done: -727.464280283 Eh
Zero-point correction 0.297986 Eh
Thermal correction to Energy 0.315158 Eh
Thermal correction to Enthalpy 0.316102 Eh
Thermal correction to Gibbs Free Energy 0.252779 Eh
Sum of electronic and zero-point Energies -727.166294 Eh
Sum of electronic and thermal Energies -727.149123 Eh
Sum of electronic and thermal Enthalpies -727.148178 Eh
Sum of electronic and thermal Free Energies -727.211501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0598 -4.8276 2.7417 6.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1998 -60.7488 -92.0268 -7.8246 -8.3885 0.1159

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