GENERAL INFO

Title: 000290331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182689
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: -993.754345426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7310 -2.1510 0.9079 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8569 -134.1216 -129.1405 12.3121 6.4549 9.6347

JOB |

Energies

Energy Value Units
SCF Done: -993.754344739 Eh
Zero-point correction 0.344124 Eh
Thermal correction to Energy 0.363297 Eh
Thermal correction to Enthalpy 0.364241 Eh
Thermal correction to Gibbs Free Energy 0.297521 Eh
Sum of electronic and zero-point Energies -993.410221 Eh
Sum of electronic and thermal Energies -993.391048 Eh
Sum of electronic and thermal Enthalpies -993.390104 Eh
Sum of electronic and thermal Free Energies -993.456824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7201 -2.1491 0.9554 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7411 -134.1597 -129.3730 12.3435 6.5085 9.5734

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