GENERAL INFO

Title: 000270529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172811
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: -746.875951988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 -0.8128 0.1642 0.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8159 -90.1489 -93.9096 5.9986 -4.6885 -0.1599

JOB |

Energies

Energy Value Units
SCF Done: -746.875944935 Eh
Zero-point correction 0.271521 Eh
Thermal correction to Energy 0.288335 Eh
Thermal correction to Enthalpy 0.289279 Eh
Thermal correction to Gibbs Free Energy 0.227136 Eh
Sum of electronic and zero-point Energies -746.604424 Eh
Sum of electronic and thermal Energies -746.587610 Eh
Sum of electronic and thermal Enthalpies -746.586665 Eh
Sum of electronic and thermal Free Energies -746.648809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 0.8228 -0.1748 0.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8258 -90.5717 -94.4641 -5.6632 3.8533 0.4302

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