GENERAL INFO

Title: 000228403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2
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: -534.425278894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0001 -0.2253 0.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9539 -79.6778 -64.7878 15.4202 -0.0055 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -534.425316223 Eh
Zero-point correction 0.210579 Eh
Thermal correction to Energy 0.223531 Eh
Thermal correction to Enthalpy 0.224476 Eh
Thermal correction to Gibbs Free Energy 0.170085 Eh
Sum of electronic and zero-point Energies -534.214737 Eh
Sum of electronic and thermal Energies -534.201785 Eh
Sum of electronic and thermal Enthalpies -534.200841 Eh
Sum of electronic and thermal Free Energies -534.255232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0017 0.2253 0.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1142 -88.5163 -64.6474 1.7284 0.0007 -0.0009

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