GENERAL INFO

Title: 000180496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 4
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: -1070.09378344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.1884 -0.0990 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5367 -105.5087 -142.2592 10.3731 -7.1740 5.9855

JOB |

Energies

Energy Value Units
SCF Done: -1070.09379667 Eh
Zero-point correction 0.368017 Eh
Thermal correction to Energy 0.390616 Eh
Thermal correction to Enthalpy 0.391560 Eh
Thermal correction to Gibbs Free Energy 0.312589 Eh
Sum of electronic and zero-point Energies -1069.725780 Eh
Sum of electronic and thermal Energies -1069.703180 Eh
Sum of electronic and thermal Enthalpies -1069.702236 Eh
Sum of electronic and thermal Free Energies -1069.781208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0877 1.2361 -0.0404 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7352 -133.9556 -143.3910 10.6058 0.6667 -8.7776

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