GENERAL INFO

Title: 000274844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169555
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: -899.336600466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7814 -0.8101 1.2090 5.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5177 -113.0276 -113.1694 -2.8981 -8.0152 -3.0112

JOB |

Energies

Energy Value Units
SCF Done: -899.336620914 Eh
Zero-point correction 0.307251 Eh
Thermal correction to Energy 0.327297 Eh
Thermal correction to Enthalpy 0.328241 Eh
Thermal correction to Gibbs Free Energy 0.256709 Eh
Sum of electronic and zero-point Energies -899.029370 Eh
Sum of electronic and thermal Energies -899.009324 Eh
Sum of electronic and thermal Enthalpies -899.008380 Eh
Sum of electronic and thermal Free Energies -899.079912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7255 -1.2877 1.0480 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7898 -111.9140 -114.3581 -2.3117 -7.9175 -2.9944

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