GENERAL INFO

Title: 000040710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.683342088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6859 -0.2842 0.0021 5.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5394 -59.0285 -68.6565 5.5508 0.0001 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -519.683341883 Eh
Zero-point correction 0.243512 Eh
Thermal correction to Energy 0.256125 Eh
Thermal correction to Enthalpy 0.257070 Eh
Thermal correction to Gibbs Free Energy 0.205499 Eh
Sum of electronic and zero-point Energies -519.439830 Eh
Sum of electronic and thermal Energies -519.427216 Eh
Sum of electronic and thermal Enthalpies -519.426272 Eh
Sum of electronic and thermal Free Energies -519.477843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3855 -0.1130 -0.0004 5.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2044 -59.0697 -68.6567 -5.2572 0.0005 0.0000

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