GENERAL INFO

Title: 000117439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 5
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: -974.581060245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 1.3847 -4.2731 4.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0386 -108.0195 -118.4985 -2.7238 0.9998 2.2022

JOB |

Energies

Energy Value Units
SCF Done: -974.581106924 Eh
Zero-point correction 0.311629 Eh
Thermal correction to Energy 0.333027 Eh
Thermal correction to Enthalpy 0.333971 Eh
Thermal correction to Gibbs Free Energy 0.258700 Eh
Sum of electronic and zero-point Energies -974.269478 Eh
Sum of electronic and thermal Energies -974.248080 Eh
Sum of electronic and thermal Enthalpies -974.247136 Eh
Sum of electronic and thermal Free Energies -974.322407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7444 -1.0345 4.2778 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0242 -107.3979 -118.4792 1.8904 -1.8421 1.6552

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