GENERAL INFO

Title: 000237341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O5
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: -838.278946562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2975 2.3558 1.2960 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9175 -97.2918 -116.2295 1.7098 -11.4973 -10.7688

JOB |

Energies

Energy Value Units
SCF Done: -838.278792787 Eh
Zero-point correction 0.277986 Eh
Thermal correction to Energy 0.296062 Eh
Thermal correction to Enthalpy 0.297006 Eh
Thermal correction to Gibbs Free Energy 0.231640 Eh
Sum of electronic and zero-point Energies -838.000806 Eh
Sum of electronic and thermal Energies -837.982731 Eh
Sum of electronic and thermal Enthalpies -837.981787 Eh
Sum of electronic and thermal Free Energies -838.047152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0553 3.3543 1.6212 4.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5145 -104.9878 -96.9621 -5.4265 -11.5027 -9.2841

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