GENERAL INFO

Title: 000094713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61587
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: -518.173229148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4202 0.3160 -1.5944 3.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8395 -66.1052 -68.6240 2.7222 -0.3232 1.4407

JOB |

Energies

Energy Value Units
SCF Done: -518.173217717 Eh
Zero-point correction 0.208073 Eh
Thermal correction to Energy 0.219843 Eh
Thermal correction to Enthalpy 0.220787 Eh
Thermal correction to Gibbs Free Energy 0.170269 Eh
Sum of electronic and zero-point Energies -517.965144 Eh
Sum of electronic and thermal Energies -517.953375 Eh
Sum of electronic and thermal Enthalpies -517.952431 Eh
Sum of electronic and thermal Free Energies -518.002949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 -0.0022 -1.5425 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6249 -65.8081 -69.3581 3.6464 -0.8037 0.5622

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