GENERAL INFO

Title: 000235202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.184067271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6840 -1.2594 0.0188 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0597 -118.4196 -113.2417 -11.6979 -12.8112 10.6810

JOB |

Energies

Energy Value Units
SCF Done: -860.184037449 Eh
Zero-point correction 0.283714 Eh
Thermal correction to Energy 0.300781 Eh
Thermal correction to Enthalpy 0.301725 Eh
Thermal correction to Gibbs Free Energy 0.236205 Eh
Sum of electronic and zero-point Energies -859.900324 Eh
Sum of electronic and thermal Energies -859.883256 Eh
Sum of electronic and thermal Enthalpies -859.882312 Eh
Sum of electronic and thermal Free Energies -859.947832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8229 -0.5804 -0.4513 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3935 -126.8841 -107.4227 0.7945 -16.4793 -1.1608

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