GENERAL INFO

Title: 000101185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 8 O 5
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: -1550.70427007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0640 0.3333 3.5478 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6545 -166.5239 -194.6103 -24.6879 22.9625 5.3113

JOB |

Energies

Energy Value Units
SCF Done: -1550.70426418 Eh
Zero-point correction 0.437999 Eh
Thermal correction to Energy 0.469340 Eh
Thermal correction to Enthalpy 0.470285 Eh
Thermal correction to Gibbs Free Energy 0.369369 Eh
Sum of electronic and zero-point Energies -1550.266265 Eh
Sum of electronic and thermal Energies -1550.234924 Eh
Sum of electronic and thermal Enthalpies -1550.233980 Eh
Sum of electronic and thermal Free Energies -1550.334895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0237 -0.2072 -3.5691 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0136 -166.8538 -194.7421 25.4231 -21.6435 6.5961

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