GENERAL INFO

Title: 000194949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 8
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: -1218.43145870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9749 -2.0078 1.9800 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8637 -146.1193 -124.2210 -15.1382 3.5772 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1218.43145601 Eh
Zero-point correction 0.355341 Eh
Thermal correction to Energy 0.382251 Eh
Thermal correction to Enthalpy 0.383195 Eh
Thermal correction to Gibbs Free Energy 0.295174 Eh
Sum of electronic and zero-point Energies -1218.076115 Eh
Sum of electronic and thermal Energies -1218.049205 Eh
Sum of electronic and thermal Enthalpies -1218.048261 Eh
Sum of electronic and thermal Free Energies -1218.136282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8562 2.2215 -1.9256 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0275 -144.3664 -123.9826 14.8748 -2.2867 -1.8021

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