GENERAL INFO

Title: 000253602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155622
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: -899.371961430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0341 -1.0331 -1.8079 2.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9898 -110.4815 -113.9243 -4.0821 13.8958 4.9412

JOB |

Energies

Energy Value Units
SCF Done: -899.371888024 Eh
Zero-point correction 0.309627 Eh
Thermal correction to Energy 0.328310 Eh
Thermal correction to Enthalpy 0.329254 Eh
Thermal correction to Gibbs Free Energy 0.260544 Eh
Sum of electronic and zero-point Energies -899.062261 Eh
Sum of electronic and thermal Energies -899.043578 Eh
Sum of electronic and thermal Enthalpies -899.042634 Eh
Sum of electronic and thermal Free Energies -899.111344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1476 1.4646 -1.3936 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0885 -108.4244 -118.2200 -0.1935 -13.4729 -3.1036

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