GENERAL INFO

Title: 000201033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -519.601914248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 2.4966 0.0307 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5957 -70.2640 -69.4915 13.8411 0.1137 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -519.601911326 Eh
Zero-point correction 0.243524 Eh
Thermal correction to Energy 0.257546 Eh
Thermal correction to Enthalpy 0.258490 Eh
Thermal correction to Gibbs Free Energy 0.201878 Eh
Sum of electronic and zero-point Energies -519.358388 Eh
Sum of electronic and thermal Energies -519.344366 Eh
Sum of electronic and thermal Enthalpies -519.343422 Eh
Sum of electronic and thermal Free Energies -519.400033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6486 -2.5038 -0.0007 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3959 -70.6720 -69.4897 13.9494 -0.0025 -0.0046

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