GENERAL INFO

Title: 000256346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4
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: -822.093477304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 -3.7272 0.4578 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2242 -92.1231 -103.3819 3.2069 -0.2533 -1.3400

JOB |

Energies

Energy Value Units
SCF Done: -822.093494383 Eh
Zero-point correction 0.274921 Eh
Thermal correction to Energy 0.293325 Eh
Thermal correction to Enthalpy 0.294269 Eh
Thermal correction to Gibbs Free Energy 0.227532 Eh
Sum of electronic and zero-point Energies -821.818573 Eh
Sum of electronic and thermal Energies -821.800170 Eh
Sum of electronic and thermal Enthalpies -821.799225 Eh
Sum of electronic and thermal Free Energies -821.865962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7280 3.6599 0.3303 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5000 -92.3513 -103.5846 2.6103 0.5273 0.1745

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