GENERAL INFO

Title: 000285202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178188
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: -671.805369905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3817 -4.4417 -1.5184 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6053 -100.7699 -88.0030 0.5567 3.8260 -6.6018

JOB |

Energies

Energy Value Units
SCF Done: -671.805359508 Eh
Zero-point correction 0.268742 Eh
Thermal correction to Energy 0.283407 Eh
Thermal correction to Enthalpy 0.284351 Eh
Thermal correction to Gibbs Free Energy 0.224605 Eh
Sum of electronic and zero-point Energies -671.536618 Eh
Sum of electronic and thermal Energies -671.521953 Eh
Sum of electronic and thermal Enthalpies -671.521008 Eh
Sum of electronic and thermal Free Energies -671.580754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 5.0890 0.7466 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0165 -102.1122 -82.9038 -2.1257 -4.4215 1.3663

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