GENERAL INFO

Title: 000210190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122504
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: -727.471872507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8242 1.7195 2.8329 9.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
21.6242 -81.3029 -90.9609 11.4210 1.8986 -0.4512

JOB |

Energies

Energy Value Units
SCF Done: -727.471842706 Eh
Zero-point correction 0.299294 Eh
Thermal correction to Energy 0.315868 Eh
Thermal correction to Enthalpy 0.316812 Eh
Thermal correction to Gibbs Free Energy 0.255321 Eh
Sum of electronic and zero-point Energies -727.172549 Eh
Sum of electronic and thermal Energies -727.155975 Eh
Sum of electronic and thermal Enthalpies -727.155031 Eh
Sum of electronic and thermal Free Energies -727.216522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3299 1.1613 3.0509 8.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
17.1821 -83.1744 -89.7452 1.3569 -0.8042 -2.1444

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