GENERAL INFO

Title: 000236580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -712.011712196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5861 0.0611 3.8994 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3728 -100.7746 -106.3750 -2.5773 -0.3557 -3.3536

JOB |

Energies

Energy Value Units
SCF Done: -712.011679122 Eh
Zero-point correction 0.306244 Eh
Thermal correction to Energy 0.320646 Eh
Thermal correction to Enthalpy 0.321590 Eh
Thermal correction to Gibbs Free Energy 0.263600 Eh
Sum of electronic and zero-point Energies -711.705435 Eh
Sum of electronic and thermal Energies -711.691033 Eh
Sum of electronic and thermal Enthalpies -711.690089 Eh
Sum of electronic and thermal Free Energies -711.748079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7339 -3.3996 -1.7775 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9412 -107.8412 -99.0917 2.6071 -1.6426 -0.3176

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