GENERAL INFO

Title: 000018803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.094113276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 0.0309 -0.8002 0.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8285 -66.1895 -73.0410 -0.0651 1.5076 0.2186

JOB |

Energies

Energy Value Units
SCF Done: -518.094103346 Eh
Zero-point correction 0.205261 Eh
Thermal correction to Energy 0.216926 Eh
Thermal correction to Enthalpy 0.217870 Eh
Thermal correction to Gibbs Free Energy 0.166180 Eh
Sum of electronic and zero-point Energies -517.888843 Eh
Sum of electronic and thermal Energies -517.877177 Eh
Sum of electronic and thermal Enthalpies -517.876233 Eh
Sum of electronic and thermal Free Energies -517.927923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3578 0.7872 0.1099 0.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8937 -72.9946 -66.3285 1.1168 0.1480 -0.9948

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