GENERAL INFO

Title: 000133616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68251
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: -632.755428915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6455 0.8127 1.0581 2.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8160 -74.6357 -79.4503 0.3509 -5.0715 0.8143

JOB |

Energies

Energy Value Units
SCF Done: -632.755453752 Eh
Zero-point correction 0.251974 Eh
Thermal correction to Energy 0.268195 Eh
Thermal correction to Enthalpy 0.269140 Eh
Thermal correction to Gibbs Free Energy 0.207032 Eh
Sum of electronic and zero-point Energies -632.503480 Eh
Sum of electronic and thermal Energies -632.487258 Eh
Sum of electronic and thermal Enthalpies -632.486314 Eh
Sum of electronic and thermal Free Energies -632.548422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6573 0.8620 0.9871 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9174 -74.5935 -79.5544 -0.0248 -5.1420 0.4565

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