GENERAL INFO

Title: 000004907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -632.739210186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4045 5.2072 -0.7274 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5631 -80.2336 -89.2760 4.1083 1.9631 -3.7355

JOB |

Energies

Energy Value Units
SCF Done: -632.739212148 Eh
Zero-point correction 0.255150 Eh
Thermal correction to Energy 0.269083 Eh
Thermal correction to Enthalpy 0.270027 Eh
Thermal correction to Gibbs Free Energy 0.215188 Eh
Sum of electronic and zero-point Energies -632.484062 Eh
Sum of electronic and thermal Energies -632.470129 Eh
Sum of electronic and thermal Enthalpies -632.469185 Eh
Sum of electronic and thermal Free Energies -632.524024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 4.3751 -2.6241 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5789 -80.6587 -86.3356 5.8094 3.1715 -3.2225

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