GENERAL INFO

Title: 000199114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118995
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: -519.295940645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 -0.6518 0.6022 0.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9711 -69.7663 -73.4714 0.8189 -1.0677 6.6646

JOB |

Energies

Energy Value Units
SCF Done: -519.295957212 Eh
Zero-point correction 0.228654 Eh
Thermal correction to Energy 0.240892 Eh
Thermal correction to Enthalpy 0.241836 Eh
Thermal correction to Gibbs Free Energy 0.189528 Eh
Sum of electronic and zero-point Energies -519.067303 Eh
Sum of electronic and thermal Energies -519.055065 Eh
Sum of electronic and thermal Enthalpies -519.054121 Eh
Sum of electronic and thermal Free Energies -519.106429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3397 0.5480 0.6744 0.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7739 -67.9524 -75.3710 0.4200 0.6610 -5.8983

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