GENERAL INFO

Title: 000211326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.664441718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0605 -1.7388 -0.5410 3.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6825 -121.8563 -130.0599 7.1108 -2.3931 -1.2899

JOB |

Energies

Energy Value Units
SCF Done: -993.664404371 Eh
Zero-point correction 0.338083 Eh
Thermal correction to Energy 0.359246 Eh
Thermal correction to Enthalpy 0.360190 Eh
Thermal correction to Gibbs Free Energy 0.286704 Eh
Sum of electronic and zero-point Energies -993.326321 Eh
Sum of electronic and thermal Energies -993.305159 Eh
Sum of electronic and thermal Enthalpies -993.304214 Eh
Sum of electronic and thermal Free Energies -993.377700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5481 -1.9391 -2.9360 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0319 -125.8162 -128.3067 -8.0309 -0.2948 1.1113

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