GENERAL INFO

Title: 000240658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.229763363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6345 -5.1159 3.1823 6.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9978 -108.5148 -118.9294 9.3362 -8.8916 0.4163

JOB |

Energies

Energy Value Units
SCF Done: -898.229750705 Eh
Zero-point correction 0.285966 Eh
Thermal correction to Energy 0.305553 Eh
Thermal correction to Enthalpy 0.306497 Eh
Thermal correction to Gibbs Free Energy 0.235278 Eh
Sum of electronic and zero-point Energies -897.943785 Eh
Sum of electronic and thermal Energies -897.924198 Eh
Sum of electronic and thermal Enthalpies -897.923253 Eh
Sum of electronic and thermal Free Energies -897.994472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8538 3.5457 3.9981 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4014 -106.3720 -116.5249 1.5578 8.0807 5.5229

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