GENERAL INFO

Title: 000056547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2
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: -595.665076727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 1.8773 1.8402 2.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3295 -80.8998 -80.3291 2.7194 -0.5336 -0.8489

JOB |

Energies

Energy Value Units
SCF Done: -595.665112815 Eh
Zero-point correction 0.254986 Eh
Thermal correction to Energy 0.269659 Eh
Thermal correction to Enthalpy 0.270603 Eh
Thermal correction to Gibbs Free Energy 0.212793 Eh
Sum of electronic and zero-point Energies -595.410127 Eh
Sum of electronic and thermal Energies -595.395454 Eh
Sum of electronic and thermal Enthalpies -595.394510 Eh
Sum of electronic and thermal Free Energies -595.452320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 2.4277 1.0078 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1137 -81.2138 -80.1587 0.5915 -1.9433 -0.6780

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