GENERAL INFO

Title: 000190151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -481.250440632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7460 0.8338 0.8539 1.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2162 -65.0927 -67.3443 -0.7653 -0.4789 0.7688

JOB |

Energies

Energy Value Units
SCF Done: -481.250398200 Eh
Zero-point correction 0.226301 Eh
Thermal correction to Energy 0.236773 Eh
Thermal correction to Enthalpy 0.237717 Eh
Thermal correction to Gibbs Free Energy 0.190917 Eh
Sum of electronic and zero-point Energies -481.024097 Eh
Sum of electronic and thermal Energies -481.013626 Eh
Sum of electronic and thermal Enthalpies -481.012681 Eh
Sum of electronic and thermal Free Energies -481.059481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4638 1.0240 0.8471 1.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8590 -65.5249 -67.3175 -0.4405 -0.6242 0.5644

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