GENERAL INFO

Title: 000182348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -672.007206392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1470 1.1924 1.2020 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4155 -92.5313 -89.1420 5.7070 9.4486 -6.4237

JOB |

Energies

Energy Value Units
SCF Done: -672.007189300 Eh
Zero-point correction 0.279699 Eh
Thermal correction to Energy 0.297178 Eh
Thermal correction to Enthalpy 0.298122 Eh
Thermal correction to Gibbs Free Energy 0.231025 Eh
Sum of electronic and zero-point Energies -671.727490 Eh
Sum of electronic and thermal Energies -671.710012 Eh
Sum of electronic and thermal Enthalpies -671.709068 Eh
Sum of electronic and thermal Free Energies -671.776164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3733 1.2215 0.8971 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9322 -91.4293 -86.0277 9.2742 9.2230 -3.3238

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