GENERAL INFO

Title: 000107233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -557.614646955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7927 -1.2505 -1.5548 2.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2847 -72.0802 -77.1064 -2.3886 -5.9307 -0.4259

JOB |

Energies

Energy Value Units
SCF Done: -557.614643395 Eh
Zero-point correction 0.250614 Eh
Thermal correction to Energy 0.263749 Eh
Thermal correction to Enthalpy 0.264694 Eh
Thermal correction to Gibbs Free Energy 0.208256 Eh
Sum of electronic and zero-point Energies -557.364029 Eh
Sum of electronic and thermal Energies -557.350894 Eh
Sum of electronic and thermal Enthalpies -557.349950 Eh
Sum of electronic and thermal Free Energies -557.406388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7190 2.0234 -0.0111 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9673 -76.0540 -73.5514 5.8091 2.0009 -2.1209

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