GENERAL INFO

Title: 000176879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 3
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: -993.691413561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8750 0.6821 -1.0759 1.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5846 -98.6364 -135.2495 -8.1298 -2.5407 -3.1744

JOB |

Energies

Energy Value Units
SCF Done: -993.691429984 Eh
Zero-point correction 0.339034 Eh
Thermal correction to Energy 0.360923 Eh
Thermal correction to Enthalpy 0.361867 Eh
Thermal correction to Gibbs Free Energy 0.285742 Eh
Sum of electronic and zero-point Energies -993.352396 Eh
Sum of electronic and thermal Energies -993.330507 Eh
Sum of electronic and thermal Enthalpies -993.329563 Eh
Sum of electronic and thermal Free Energies -993.405688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 0.9703 -1.0353 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0320 -103.3232 -135.6255 -11.6411 -3.9173 0.0103

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