GENERAL INFO

Title: 000223390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131858
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: -671.727419461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2559 0.0428 -0.0089 5.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6439 -82.7300 -93.5686 0.1489 0.0130 2.2570

JOB |

Energies

Energy Value Units
SCF Done: -671.727438239 Eh
Zero-point correction 0.265037 Eh
Thermal correction to Energy 0.281039 Eh
Thermal correction to Enthalpy 0.281983 Eh
Thermal correction to Gibbs Free Energy 0.222592 Eh
Sum of electronic and zero-point Energies -671.462402 Eh
Sum of electronic and thermal Energies -671.446400 Eh
Sum of electronic and thermal Enthalpies -671.445455 Eh
Sum of electronic and thermal Free Energies -671.504846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2557 0.0491 0.0077 5.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3116 -82.9989 -93.3004 -0.1773 0.0251 -2.8157

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