GENERAL INFO

Title: 000122803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 11
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: -1444.88985885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6948 -4.1575 -4.9266 6.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5022 -138.6317 -161.9259 3.5405 11.0578 -6.8317

JOB |

Energies

Energy Value Units
SCF Done: -1444.88989081 Eh
Zero-point correction 0.394373 Eh
Thermal correction to Energy 0.421544 Eh
Thermal correction to Enthalpy 0.422488 Eh
Thermal correction to Gibbs Free Energy 0.335684 Eh
Sum of electronic and zero-point Energies -1444.495518 Eh
Sum of electronic and thermal Energies -1444.468347 Eh
Sum of electronic and thermal Enthalpies -1444.467403 Eh
Sum of electronic and thermal Free Energies -1444.554207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0831 -3.4029 -5.2661 6.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0461 -138.1894 -163.5389 4.1839 11.3078 -5.4351

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