GENERAL INFO

Title: 000183993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -519.295345909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4703 -0.1472 0.6777 0.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4932 -67.6714 -78.5726 0.0224 3.1184 -2.7685

JOB |

Energies

Energy Value Units
SCF Done: -519.295307842 Eh
Zero-point correction 0.229297 Eh
Thermal correction to Energy 0.242103 Eh
Thermal correction to Enthalpy 0.243047 Eh
Thermal correction to Gibbs Free Energy 0.190720 Eh
Sum of electronic and zero-point Energies -519.066011 Eh
Sum of electronic and thermal Energies -519.053205 Eh
Sum of electronic and thermal Enthalpies -519.052261 Eh
Sum of electronic and thermal Free Energies -519.104587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4829 -0.1601 0.6658 0.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5740 -67.4844 -78.7236 -0.2838 3.1941 -2.3136

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