GENERAL INFO

Title: 000220541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.329722255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3400 0.8450 -0.0830 4.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4938 -67.8192 -74.3145 -4.5879 2.1934 -0.5895

JOB |

Energies

Energy Value Units
SCF Done: -519.329731287 Eh
Zero-point correction 0.229229 Eh
Thermal correction to Energy 0.242254 Eh
Thermal correction to Enthalpy 0.243198 Eh
Thermal correction to Gibbs Free Energy 0.189748 Eh
Sum of electronic and zero-point Energies -519.100502 Eh
Sum of electronic and thermal Energies -519.087477 Eh
Sum of electronic and thermal Enthalpies -519.086533 Eh
Sum of electronic and thermal Free Energies -519.139983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3517 0.7842 -0.0693 4.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6818 -67.6756 -74.2684 4.7302 1.1049 -0.9019

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