GENERAL INFO

Title: 000209916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3 O 7
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: -1161.64361118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6021 -3.6839 1.0215 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0294 -146.1488 -131.4664 0.4113 9.8439 -11.5485

JOB |

Energies

Energy Value Units
SCF Done: -1161.64351535 Eh
Zero-point correction 0.391751 Eh
Thermal correction to Energy 0.415322 Eh
Thermal correction to Enthalpy 0.416266 Eh
Thermal correction to Gibbs Free Energy 0.339418 Eh
Sum of electronic and zero-point Energies -1161.251765 Eh
Sum of electronic and thermal Energies -1161.228194 Eh
Sum of electronic and thermal Enthalpies -1161.227249 Eh
Sum of electronic and thermal Free Energies -1161.304097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6106 -3.5617 -1.3779 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4123 -147.8217 -129.3762 -0.9330 10.2313 10.2171

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