GENERAL INFO

Title: 000193339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 4
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: -975.460518388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5850 -2.8055 0.2980 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6571 -133.0844 -121.6314 12.8477 -3.5657 6.9144

JOB |

Energies

Energy Value Units
SCF Done: -975.460491075 Eh
Zero-point correction 0.325808 Eh
Thermal correction to Energy 0.342873 Eh
Thermal correction to Enthalpy 0.343817 Eh
Thermal correction to Gibbs Free Energy 0.281234 Eh
Sum of electronic and zero-point Energies -975.134683 Eh
Sum of electronic and thermal Energies -975.117618 Eh
Sum of electronic and thermal Enthalpies -975.116674 Eh
Sum of electronic and thermal Free Energies -975.179257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5717 2.8149 0.2241 2.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5427 -133.2072 -121.1871 12.7384 3.2387 -6.2925

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