GENERAL INFO

Title: 000237028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.578873535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1783 5.3175 0.4512 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4349 -122.4027 -118.9937 -6.6285 4.0355 2.1082

JOB |

Energies

Energy Value Units
SCF Done: -974.578881864 Eh
Zero-point correction 0.310702 Eh
Thermal correction to Energy 0.333585 Eh
Thermal correction to Enthalpy 0.334529 Eh
Thermal correction to Gibbs Free Energy 0.254387 Eh
Sum of electronic and zero-point Energies -974.268180 Eh
Sum of electronic and thermal Energies -974.245297 Eh
Sum of electronic and thermal Enthalpies -974.244353 Eh
Sum of electronic and thermal Free Energies -974.324495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1401 -5.1993 1.2067 5.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1996 -123.9058 -118.3204 -6.8438 -2.6319 -2.0742

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