GENERAL INFO

Title: 000245361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.803204446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1818 -1.9643 -1.0623 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8424 -95.1760 -86.5299 -3.4767 0.3883 2.1947

JOB |

Energies

Energy Value Units
SCF Done: -671.803186067 Eh
Zero-point correction 0.268042 Eh
Thermal correction to Energy 0.283833 Eh
Thermal correction to Enthalpy 0.284777 Eh
Thermal correction to Gibbs Free Energy 0.222837 Eh
Sum of electronic and zero-point Energies -671.535144 Eh
Sum of electronic and thermal Energies -671.519353 Eh
Sum of electronic and thermal Enthalpies -671.518409 Eh
Sum of electronic and thermal Free Energies -671.580349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2098 1.9399 1.0759 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3530 -95.2405 -86.4689 4.2269 -0.4249 2.1299

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