GENERAL INFO

Title: 000232118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O3
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: -689.247743108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2563 -0.0079 -0.6417 4.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8848 -91.2028 -84.8180 6.4760 0.2838 0.6976

JOB |

Energies

Energy Value Units
SCF Done: -689.247666062 Eh
Zero-point correction 0.292905 Eh
Thermal correction to Energy 0.310226 Eh
Thermal correction to Enthalpy 0.311170 Eh
Thermal correction to Gibbs Free Energy 0.245553 Eh
Sum of electronic and zero-point Energies -688.954761 Eh
Sum of electronic and thermal Energies -688.937440 Eh
Sum of electronic and thermal Enthalpies -688.936496 Eh
Sum of electronic and thermal Free Energies -689.002113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2690 0.2377 0.5037 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9606 -90.3658 -84.7107 -6.4513 -0.6520 -1.1465

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