GENERAL INFO

Title: 000076039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47563
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: -520.487693495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 0.3454 0.0355 1.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3955 -74.1108 -73.6133 -1.1866 -0.2606 -0.4358

JOB |

Energies

Energy Value Units
SCF Done: -520.487715796 Eh
Zero-point correction 0.251497 Eh
Thermal correction to Energy 0.263891 Eh
Thermal correction to Enthalpy 0.264835 Eh
Thermal correction to Gibbs Free Energy 0.214781 Eh
Sum of electronic and zero-point Energies -520.236219 Eh
Sum of electronic and thermal Energies -520.223825 Eh
Sum of electronic and thermal Enthalpies -520.222881 Eh
Sum of electronic and thermal Free Energies -520.272935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2569 -0.3225 0.0706 1.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4036 -74.1027 -73.6343 -1.1491 0.3322 0.4399

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