GENERAL INFO

Title: 000020578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13765
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: -727.452927570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1762 2.2474 -0.0340 19.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6741 -84.2916 -91.7556 -2.5248 -0.2365 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -727.452932700 Eh
Zero-point correction 0.298609 Eh
Thermal correction to Energy 0.314770 Eh
Thermal correction to Enthalpy 0.315715 Eh
Thermal correction to Gibbs Free Energy 0.253758 Eh
Sum of electronic and zero-point Energies -727.154324 Eh
Sum of electronic and thermal Energies -727.138162 Eh
Sum of electronic and thermal Enthalpies -727.137218 Eh
Sum of electronic and thermal Free Energies -727.199175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7339 2.4776 -0.0089 17.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7222 -84.1960 -91.7562 -2.0929 -0.0246 0.0100

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