GENERAL INFO

Title: 000256508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.508615807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 -2.7188 0.6415 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2632 -84.0916 -71.3614 5.4069 -1.7962 3.3450

JOB |

Energies

Energy Value Units
SCF Done: -520.508601761 Eh
Zero-point correction 0.253838 Eh
Thermal correction to Energy 0.265781 Eh
Thermal correction to Enthalpy 0.266725 Eh
Thermal correction to Gibbs Free Energy 0.215630 Eh
Sum of electronic and zero-point Energies -520.254763 Eh
Sum of electronic and thermal Energies -520.242821 Eh
Sum of electronic and thermal Enthalpies -520.241877 Eh
Sum of electronic and thermal Free Energies -520.292972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8475 -2.7129 0.6977 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2859 -84.0955 -71.4980 5.4594 -1.8345 3.5869

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