GENERAL INFO

Title: 000066695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39203
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: -596.645999329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1383 -2.6157 -0.5044 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9624 -79.6929 -87.4028 12.6300 2.4872 1.7833

JOB |

Energies

Energy Value Units
SCF Done: -596.646009838 Eh
Zero-point correction 0.262858 Eh
Thermal correction to Energy 0.277869 Eh
Thermal correction to Enthalpy 0.278813 Eh
Thermal correction to Gibbs Free Energy 0.220920 Eh
Sum of electronic and zero-point Energies -596.383152 Eh
Sum of electronic and thermal Energies -596.368141 Eh
Sum of electronic and thermal Enthalpies -596.367197 Eh
Sum of electronic and thermal Free Energies -596.425090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0851 2.7404 0.5841 7.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8926 -80.3176 -87.4308 -13.3168 -2.8494 1.6459

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