GENERAL INFO

Title: 000294811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.921294676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 0.1667 -1.4531 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9559 -91.4007 -100.3153 -1.0329 4.2162 2.9618

JOB |

Energies

Energy Value Units
SCF Done: -746.921272006 Eh
Zero-point correction 0.270692 Eh
Thermal correction to Energy 0.287617 Eh
Thermal correction to Enthalpy 0.288561 Eh
Thermal correction to Gibbs Free Energy 0.223389 Eh
Sum of electronic and zero-point Energies -746.650580 Eh
Sum of electronic and thermal Energies -746.633655 Eh
Sum of electronic and thermal Enthalpies -746.632711 Eh
Sum of electronic and thermal Free Energies -746.697883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7199 0.0917 1.4268 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8801 -90.9912 -100.5841 0.3500 4.6367 -2.3662

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