GENERAL INFO

Title: 000280232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174832
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: -899.359383429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 -0.4543 -1.4796 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9868 -108.7843 -114.7011 -21.6877 -0.5163 1.6433

JOB |

Energies

Energy Value Units
SCF Done: -899.359387720 Eh
Zero-point correction 0.308374 Eh
Thermal correction to Energy 0.328082 Eh
Thermal correction to Enthalpy 0.329027 Eh
Thermal correction to Gibbs Free Energy 0.259174 Eh
Sum of electronic and zero-point Energies -899.051014 Eh
Sum of electronic and thermal Energies -899.031305 Eh
Sum of electronic and thermal Enthalpies -899.030361 Eh
Sum of electronic and thermal Free Energies -899.100214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 0.4151 1.5454 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4850 -108.4826 -114.1903 21.6068 1.7112 2.9478

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