GENERAL INFO

Title: 000167995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.344426479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 -0.6520 1.5809 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7423 -64.1348 -74.4321 1.3005 -8.0922 -4.0690

JOB |

Energies

Energy Value Units
SCF Done: -519.344480117 Eh
Zero-point correction 0.228928 Eh
Thermal correction to Energy 0.242067 Eh
Thermal correction to Enthalpy 0.243011 Eh
Thermal correction to Gibbs Free Energy 0.189403 Eh
Sum of electronic and zero-point Energies -519.115552 Eh
Sum of electronic and thermal Energies -519.102413 Eh
Sum of electronic and thermal Enthalpies -519.101469 Eh
Sum of electronic and thermal Free Energies -519.155077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7805 0.9339 -1.4366 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7643 -63.0119 -75.7935 -2.0192 7.5906 -2.3057

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