GENERAL INFO

Title: 000229115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141838
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: -860.047679515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 4.8249 -2.5091 5.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9644 -104.1603 -112.8812 -16.7081 11.9980 -0.1908

JOB |

Energies

Energy Value Units
SCF Done: -860.047681270 Eh
Zero-point correction 0.282415 Eh
Thermal correction to Energy 0.299542 Eh
Thermal correction to Enthalpy 0.300486 Eh
Thermal correction to Gibbs Free Energy 0.234416 Eh
Sum of electronic and zero-point Energies -859.765266 Eh
Sum of electronic and thermal Energies -859.748140 Eh
Sum of electronic and thermal Enthalpies -859.747196 Eh
Sum of electronic and thermal Free Energies -859.813265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 -4.9296 -2.3043 5.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5151 -104.2374 -112.8900 -16.3086 -10.8814 -0.2118

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