GENERAL INFO

Title: 000000173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5256
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: -632.783086036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 -3.9325 -0.9157 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2767 -87.1749 -78.3081 1.7108 9.7105 1.2142

JOB |

Energies

Energy Value Units
SCF Done: -632.783086944 Eh
Zero-point correction 0.252487 Eh
Thermal correction to Energy 0.268556 Eh
Thermal correction to Enthalpy 0.269500 Eh
Thermal correction to Gibbs Free Energy 0.205845 Eh
Sum of electronic and zero-point Energies -632.530600 Eh
Sum of electronic and thermal Energies -632.514531 Eh
Sum of electronic and thermal Enthalpies -632.513587 Eh
Sum of electronic and thermal Free Energies -632.577242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2460 3.6965 1.6246 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4262 -87.4526 -78.2334 0.2748 -9.8080 -0.7296

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