GENERAL INFO

Title: 000166450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 1
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: -520.490514151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7326 0.8740 -0.1208 1.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2988 -71.3856 -72.4254 2.7882 -0.9141 -0.9649

JOB |

Energies

Energy Value Units
SCF Done: -520.490623796 Eh
Zero-point correction 0.253131 Eh
Thermal correction to Energy 0.265013 Eh
Thermal correction to Enthalpy 0.265958 Eh
Thermal correction to Gibbs Free Energy 0.217057 Eh
Sum of electronic and zero-point Energies -520.237493 Eh
Sum of electronic and thermal Energies -520.225610 Eh
Sum of electronic and thermal Enthalpies -520.224666 Eh
Sum of electronic and thermal Free Energies -520.273566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 -0.8405 -0.0097 1.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9055 -71.4698 -72.6794 -3.0275 0.6126 -0.6996

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