GENERAL INFO

Title: 000200809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 1
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: -601.457109885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 0.0560 -3.6759 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3429 -89.8326 -96.2271 -0.3065 2.8117 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -601.457099064 Eh
Zero-point correction 0.349993 Eh
Thermal correction to Energy 0.368620 Eh
Thermal correction to Enthalpy 0.369564 Eh
Thermal correction to Gibbs Free Energy 0.302725 Eh
Sum of electronic and zero-point Energies -601.107106 Eh
Sum of electronic and thermal Energies -601.088479 Eh
Sum of electronic and thermal Enthalpies -601.087535 Eh
Sum of electronic and thermal Free Energies -601.154374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 0.0661 -3.6735 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4858 -89.8313 -96.2444 0.3201 3.0783 0.2319

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