GENERAL INFO

Title: 000297181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -896.919582937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7376 -0.7172 -0.2846 5.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7630 -111.4566 -109.5881 7.5211 5.1661 -1.6832

JOB |

Energies

Energy Value Units
SCF Done: -896.919525120 Eh
Zero-point correction 0.266188 Eh
Thermal correction to Energy 0.282774 Eh
Thermal correction to Enthalpy 0.283718 Eh
Thermal correction to Gibbs Free Energy 0.219850 Eh
Sum of electronic and zero-point Energies -896.653337 Eh
Sum of electronic and thermal Energies -896.636751 Eh
Sum of electronic and thermal Enthalpies -896.635807 Eh
Sum of electronic and thermal Free Energies -896.699676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7353 -0.7879 0.0785 5.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6965 -112.3785 -108.5883 8.9060 0.3598 0.0577

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