GENERAL INFO

Title: 000103583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83612
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: -519.295852161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1504 -0.1063 0.4365 0.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0737 -72.7524 -75.1154 -2.3953 -0.1191 -1.3557

JOB |

Energies

Energy Value Units
SCF Done: -519.295832726 Eh
Zero-point correction 0.227972 Eh
Thermal correction to Energy 0.240900 Eh
Thermal correction to Enthalpy 0.241844 Eh
Thermal correction to Gibbs Free Energy 0.186752 Eh
Sum of electronic and zero-point Energies -519.067861 Eh
Sum of electronic and thermal Energies -519.054933 Eh
Sum of electronic and thermal Enthalpies -519.053989 Eh
Sum of electronic and thermal Free Energies -519.109081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1568 0.3853 0.2260 0.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9129 -72.6213 -75.3688 -1.5512 1.3501 -1.1574

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