GENERAL INFO

Title: 000271800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171741
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: -534.423505722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7860 3.5210 1.5968 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6105 -63.1287 -66.4608 -5.1061 -10.3740 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -534.423455130 Eh
Zero-point correction 0.213592 Eh
Thermal correction to Energy 0.225398 Eh
Thermal correction to Enthalpy 0.226342 Eh
Thermal correction to Gibbs Free Energy 0.175338 Eh
Sum of electronic and zero-point Energies -534.209863 Eh
Sum of electronic and thermal Energies -534.198057 Eh
Sum of electronic and thermal Enthalpies -534.197113 Eh
Sum of electronic and thermal Free Energies -534.248117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8413 -3.4949 -1.6257 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8609 -63.2767 -67.4298 4.8471 10.5951 -0.5115

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