GENERAL INFO

Title: 000232811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135863
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: -671.777365966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 2.2878 -2.8190 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3413 -88.5553 -93.8400 3.5303 -5.5954 -12.6538

JOB |

Energies

Energy Value Units
SCF Done: -671.777316271 Eh
Zero-point correction 0.265924 Eh
Thermal correction to Energy 0.281945 Eh
Thermal correction to Enthalpy 0.282889 Eh
Thermal correction to Gibbs Free Energy 0.222629 Eh
Sum of electronic and zero-point Energies -671.511393 Eh
Sum of electronic and thermal Energies -671.495372 Eh
Sum of electronic and thermal Enthalpies -671.494427 Eh
Sum of electronic and thermal Free Energies -671.554687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 2.7169 2.3470 3.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6392 -84.4572 -98.4851 -5.0985 -4.7530 10.7198

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