GENERAL INFO

Title: 000012118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -596.674194410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2945 3.5345 0.0124 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3958 -81.5791 -88.3466 -0.4000 0.0066 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -596.674189253 Eh
Zero-point correction 0.264080 Eh
Thermal correction to Energy 0.277908 Eh
Thermal correction to Enthalpy 0.278852 Eh
Thermal correction to Gibbs Free Energy 0.222168 Eh
Sum of electronic and zero-point Energies -596.410109 Eh
Sum of electronic and thermal Energies -596.396282 Eh
Sum of electronic and thermal Enthalpies -596.395337 Eh
Sum of electronic and thermal Free Energies -596.452022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 -3.5323 0.0049 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5594 -81.6129 -88.3466 -0.5642 -0.0045 0.0015

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