GENERAL INFO

Title: 000113810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87416
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: -670.851087074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3179 -0.7968 0.8986 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9139 -87.3209 -90.6273 -7.9927 4.4173 -3.7080

JOB |

Energies

Energy Value Units
SCF Done: -670.851008062 Eh
Zero-point correction 0.258059 Eh
Thermal correction to Energy 0.274027 Eh
Thermal correction to Enthalpy 0.274972 Eh
Thermal correction to Gibbs Free Energy 0.214049 Eh
Sum of electronic and zero-point Energies -670.592949 Eh
Sum of electronic and thermal Energies -670.576981 Eh
Sum of electronic and thermal Enthalpies -670.576036 Eh
Sum of electronic and thermal Free Energies -670.636959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 -0.8444 -1.0762 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8036 -89.7415 -90.2658 7.6162 5.4668 2.9802

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