GENERAL INFO

Title: 000009297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.229034700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0186 0.5928 3.7088 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9812 -56.6109 -64.2519 0.3958 -0.4739 4.9289

JOB |

Energies

Energy Value Units
SCF Done: -443.229051799 Eh
Zero-point correction 0.216751 Eh
Thermal correction to Energy 0.229058 Eh
Thermal correction to Enthalpy 0.230002 Eh
Thermal correction to Gibbs Free Energy 0.178195 Eh
Sum of electronic and zero-point Energies -443.012301 Eh
Sum of electronic and thermal Energies -442.999994 Eh
Sum of electronic and thermal Enthalpies -442.999050 Eh
Sum of electronic and thermal Free Energies -443.050856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 0.8458 -3.7101 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1216 -56.2075 -64.5527 -1.1003 0.1613 -4.5141

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