GENERAL INFO

Title: 000045546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31729
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: -596.630297450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2574 1.1960 0.8115 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3977 -78.8427 -88.9322 4.8835 -2.7705 -0.4029

JOB |

Energies

Energy Value Units
SCF Done: -596.630317084 Eh
Zero-point correction 0.264665 Eh
Thermal correction to Energy 0.278298 Eh
Thermal correction to Enthalpy 0.279242 Eh
Thermal correction to Gibbs Free Energy 0.224639 Eh
Sum of electronic and zero-point Energies -596.365652 Eh
Sum of electronic and thermal Energies -596.352019 Eh
Sum of electronic and thermal Enthalpies -596.351075 Eh
Sum of electronic and thermal Free Energies -596.405678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -1.1994 0.8167 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3163 -78.7400 -88.9275 4.9766 2.1282 0.1617

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