GENERAL INFO

Title: 000275138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.205931370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7912 -0.1866 -1.6380 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6137 -105.2508 -104.3790 3.0026 4.0160 3.0330

JOB |

Energies

Energy Value Units
SCF Done: -824.205984251 Eh
Zero-point correction 0.306791 Eh
Thermal correction to Energy 0.324231 Eh
Thermal correction to Enthalpy 0.325175 Eh
Thermal correction to Gibbs Free Energy 0.261422 Eh
Sum of electronic and zero-point Energies -823.899194 Eh
Sum of electronic and thermal Energies -823.881753 Eh
Sum of electronic and thermal Enthalpies -823.880809 Eh
Sum of electronic and thermal Free Energies -823.944562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 0.3991 -1.5635 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8540 -104.5020 -105.5982 3.5399 -3.6418 -2.7841

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