GENERAL INFO

Title: 000023526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16040
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: -727.463369188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5389 -1.6114 -0.3160 6.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2579 -75.3372 -91.3092 -8.9168 -3.4303 0.2203

JOB |

Energies

Energy Value Units
SCF Done: -727.463421237 Eh
Zero-point correction 0.297054 Eh
Thermal correction to Energy 0.314656 Eh
Thermal correction to Enthalpy 0.315600 Eh
Thermal correction to Gibbs Free Energy 0.251397 Eh
Sum of electronic and zero-point Energies -727.166367 Eh
Sum of electronic and thermal Energies -727.148766 Eh
Sum of electronic and thermal Enthalpies -727.147821 Eh
Sum of electronic and thermal Free Energies -727.212024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3961 -1.4704 -0.0085 6.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3382 -74.5871 -91.4729 11.1980 -0.0225 -0.0173

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