GENERAL INFO

Title: 000233946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.168232567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3446 -1.8961 1.9339 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8653 -86.9893 -92.0928 7.4693 0.3574 1.1129

JOB |

Energies

Energy Value Units
SCF Done: -652.168298560 Eh
Zero-point correction 0.297380 Eh
Thermal correction to Energy 0.313146 Eh
Thermal correction to Enthalpy 0.314090 Eh
Thermal correction to Gibbs Free Energy 0.252610 Eh
Sum of electronic and zero-point Energies -651.870919 Eh
Sum of electronic and thermal Energies -651.855153 Eh
Sum of electronic and thermal Enthalpies -651.854209 Eh
Sum of electronic and thermal Free Energies -651.915688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2957 2.1987 -1.6225 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3106 -87.5130 -91.8792 -6.9950 -1.4693 1.7633

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