GENERAL INFO

Title: 000270193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173785
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: -898.125289769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1114 0.7414 1.2871 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9872 -102.7669 -116.3146 -13.3530 6.5311 1.1177

JOB |

Energies

Energy Value Units
SCF Done: -898.125284467 Eh
Zero-point correction 0.285199 Eh
Thermal correction to Energy 0.304056 Eh
Thermal correction to Enthalpy 0.305000 Eh
Thermal correction to Gibbs Free Energy 0.234889 Eh
Sum of electronic and zero-point Energies -897.840086 Eh
Sum of electronic and thermal Energies -897.821229 Eh
Sum of electronic and thermal Enthalpies -897.820284 Eh
Sum of electronic and thermal Free Energies -897.890395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2745 3.0588 -1.5442 6.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2884 -117.2550 -115.8712 16.7648 3.5783 -3.4807

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