GENERAL INFO

Title: 000253214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.446187541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8741 1.7849 -2.7778 3.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0636 -68.2936 -72.1734 0.7576 9.3035 2.4820

JOB |

Energies

Energy Value Units
SCF Done: -556.446139256 Eh
Zero-point correction 0.231295 Eh
Thermal correction to Energy 0.242864 Eh
Thermal correction to Enthalpy 0.243808 Eh
Thermal correction to Gibbs Free Energy 0.193887 Eh
Sum of electronic and zero-point Energies -556.214844 Eh
Sum of electronic and thermal Energies -556.203275 Eh
Sum of electronic and thermal Enthalpies -556.202331 Eh
Sum of electronic and thermal Free Energies -556.252252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7617 1.5575 2.9434 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6129 -67.8316 -73.2558 -1.1930 9.7179 -2.2700

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