GENERAL INFO

Title: 000242153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.298766613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 -4.9426 0.0168 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9195 -110.0939 -120.7368 19.5253 -0.0517 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -899.298768188 Eh
Zero-point correction 0.308818 Eh
Thermal correction to Energy 0.327708 Eh
Thermal correction to Enthalpy 0.328653 Eh
Thermal correction to Gibbs Free Energy 0.260096 Eh
Sum of electronic and zero-point Energies -898.989950 Eh
Sum of electronic and thermal Energies -898.971060 Eh
Sum of electronic and thermal Enthalpies -898.970116 Eh
Sum of electronic and thermal Free Energies -899.038672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4817 -4.9417 0.0004 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8966 -110.2202 -120.7368 19.2533 0.0031 -0.0011

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