GENERAL INFO

Title: 000058321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 3
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: -670.819772793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2644 1.0029 0.8331 1.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3890 -89.3419 -84.7006 1.7093 5.7799 -1.1315

JOB |

Energies

Energy Value Units
SCF Done: -670.819716381 Eh
Zero-point correction 0.263825 Eh
Thermal correction to Energy 0.276767 Eh
Thermal correction to Enthalpy 0.277711 Eh
Thermal correction to Gibbs Free Energy 0.223318 Eh
Sum of electronic and zero-point Energies -670.555891 Eh
Sum of electronic and thermal Energies -670.542950 Eh
Sum of electronic and thermal Enthalpies -670.542005 Eh
Sum of electronic and thermal Free Energies -670.596399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 0.6529 1.1256 1.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4818 -88.0767 -85.9057 -0.1760 6.1929 -2.3238

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