GENERAL INFO

Title: 000147436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 6
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: -1220.38502900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3152 4.2497 -1.4584 5.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7472 -158.3162 -137.2259 -0.9489 -0.7376 -7.7416

JOB |

Energies

Energy Value Units
SCF Done: -1220.38503993 Eh
Zero-point correction 0.374094 Eh
Thermal correction to Energy 0.400205 Eh
Thermal correction to Enthalpy 0.401149 Eh
Thermal correction to Gibbs Free Energy 0.312821 Eh
Sum of electronic and zero-point Energies -1220.010946 Eh
Sum of electronic and thermal Energies -1219.984835 Eh
Sum of electronic and thermal Enthalpies -1219.983891 Eh
Sum of electronic and thermal Free Energies -1220.072219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7558 -3.9207 -1.3030 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1388 -134.5787 -153.5427 -2.2525 -11.0538 -4.7655

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