GENERAL INFO

Title: 000017831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11452
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: -519.340766836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0878 2.3746 1.9795 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4114 -73.1564 -71.6390 6.2193 3.4049 -0.6633

JOB |

Energies

Energy Value Units
SCF Done: -519.340734479 Eh
Zero-point correction 0.230601 Eh
Thermal correction to Energy 0.242824 Eh
Thermal correction to Enthalpy 0.243768 Eh
Thermal correction to Gibbs Free Energy 0.192403 Eh
Sum of electronic and zero-point Energies -519.110133 Eh
Sum of electronic and thermal Energies -519.097910 Eh
Sum of electronic and thermal Enthalpies -519.096966 Eh
Sum of electronic and thermal Free Energies -519.148332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0653 -1.8171 -2.5201 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1766 -72.5093 -72.1198 -5.0735 -4.4771 -0.8316

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