GENERAL INFO

Title: 000067108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38909
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: -993.721195533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -4.2744 0.3155 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0453 -107.5550 -135.5268 0.1913 0.0091 -3.8770

JOB |

Energies

Energy Value Units
SCF Done: -993.721181199 Eh
Zero-point correction 0.340093 Eh
Thermal correction to Energy 0.362085 Eh
Thermal correction to Enthalpy 0.363029 Eh
Thermal correction to Gibbs Free Energy 0.287785 Eh
Sum of electronic and zero-point Energies -993.381088 Eh
Sum of electronic and thermal Energies -993.359097 Eh
Sum of electronic and thermal Enthalpies -993.358152 Eh
Sum of electronic and thermal Free Energies -993.433396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 4.3327 -0.0018 4.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3550 -107.3725 -135.9447 0.5854 0.0574 1.9401

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