GENERAL INFO

Title: 000095618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60790
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: -519.327439308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2852 -0.0679 -0.0328 1.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9071 -71.0035 -70.9837 0.6520 1.8689 0.8410

JOB |

Energies

Energy Value Units
SCF Done: -519.327470829 Eh
Zero-point correction 0.230254 Eh
Thermal correction to Energy 0.242804 Eh
Thermal correction to Enthalpy 0.243749 Eh
Thermal correction to Gibbs Free Energy 0.190469 Eh
Sum of electronic and zero-point Energies -519.097217 Eh
Sum of electronic and thermal Energies -519.084666 Eh
Sum of electronic and thermal Enthalpies -519.083722 Eh
Sum of electronic and thermal Free Energies -519.137001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2860 -0.0604 0.0108 1.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3023 -70.8411 -71.1994 -0.8571 1.7779 -0.8013

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