GENERAL INFO

Title: 000114504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 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: -674.058395763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9928 -0.0885 2.1189 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2302 -108.9227 -90.0097 -0.3288 -7.3672 0.0584

JOB |

Energies

Energy Value Units
SCF Done: -674.058399185 Eh
Zero-point correction 0.312913 Eh
Thermal correction to Energy 0.327805 Eh
Thermal correction to Enthalpy 0.328749 Eh
Thermal correction to Gibbs Free Energy 0.269474 Eh
Sum of electronic and zero-point Energies -673.745486 Eh
Sum of electronic and thermal Energies -673.730594 Eh
Sum of electronic and thermal Enthalpies -673.729650 Eh
Sum of electronic and thermal Free Energies -673.788925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9947 -0.3153 2.0943 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8162 -108.5388 -89.7273 1.9656 6.9506 2.2410

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