GENERAL INFO

Title: 000276445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177555
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: -671.755170559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7764 -2.2612 0.0214 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3118 -90.8117 -91.8958 8.3480 -0.0251 0.3381

JOB |

Energies

Energy Value Units
SCF Done: -671.755169278 Eh
Zero-point correction 0.265525 Eh
Thermal correction to Energy 0.281557 Eh
Thermal correction to Enthalpy 0.282501 Eh
Thermal correction to Gibbs Free Energy 0.221210 Eh
Sum of electronic and zero-point Energies -671.489644 Eh
Sum of electronic and thermal Energies -671.473613 Eh
Sum of electronic and thermal Enthalpies -671.472669 Eh
Sum of electronic and thermal Free Energies -671.533960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 -2.2698 0.0388 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0638 -91.1676 -91.8988 8.1066 0.0200 0.3340

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