GENERAL INFO

Title: 000052168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34115
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: -993.731143150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 1.3412 -1.1577 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7146 -131.8246 -128.2077 3.4019 -4.2756 -4.0875

JOB |

Energies

Energy Value Units
SCF Done: -993.731063448 Eh
Zero-point correction 0.339443 Eh
Thermal correction to Energy 0.360682 Eh
Thermal correction to Enthalpy 0.361626 Eh
Thermal correction to Gibbs Free Energy 0.288367 Eh
Sum of electronic and zero-point Energies -993.391620 Eh
Sum of electronic and thermal Energies -993.370382 Eh
Sum of electronic and thermal Enthalpies -993.369438 Eh
Sum of electronic and thermal Free Energies -993.442696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4121 -1.5065 -0.9571 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6021 -130.6016 -129.4847 4.0176 3.6538 4.4427

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