GENERAL INFO

Title: 000143442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.450300276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7050 -0.1793 -0.5441 0.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4554 -67.1275 -69.7678 3.1117 -1.0339 -5.0330

JOB |

Energies

Energy Value Units
SCF Done: -482.450278832 Eh
Zero-point correction 0.248386 Eh
Thermal correction to Energy 0.259420 Eh
Thermal correction to Enthalpy 0.260365 Eh
Thermal correction to Gibbs Free Energy 0.212629 Eh
Sum of electronic and zero-point Energies -482.201892 Eh
Sum of electronic and thermal Energies -482.190858 Eh
Sum of electronic and thermal Enthalpies -482.189914 Eh
Sum of electronic and thermal Free Energies -482.237650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 -0.1881 -0.5480 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2547 -67.1319 -69.8855 3.0332 -1.1468 -4.9718

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