GENERAL INFO

Title: 000098074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 2
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: -650.821499584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5412 -0.0013 0.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2612 -77.3141 -82.9645 0.0102 -11.0831 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -650.821495039 Eh
Zero-point correction 0.273011 Eh
Thermal correction to Energy 0.287353 Eh
Thermal correction to Enthalpy 0.288298 Eh
Thermal correction to Gibbs Free Energy 0.229544 Eh
Sum of electronic and zero-point Energies -650.548484 Eh
Sum of electronic and thermal Energies -650.534142 Eh
Sum of electronic and thermal Enthalpies -650.533197 Eh
Sum of electronic and thermal Free Energies -650.591951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5412 -0.0008 0.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1382 -77.3321 -83.0874 0.0024 -11.3036 0.0012

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