GENERAL INFO

Title: 000202627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121181
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: -519.322561398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4928 1.1258 1.0364 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9868 -61.6928 -75.4708 -3.6283 5.9203 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -519.322525595 Eh
Zero-point correction 0.229618 Eh
Thermal correction to Energy 0.242661 Eh
Thermal correction to Enthalpy 0.243605 Eh
Thermal correction to Gibbs Free Energy 0.188291 Eh
Sum of electronic and zero-point Energies -519.092908 Eh
Sum of electronic and thermal Energies -519.079865 Eh
Sum of electronic and thermal Enthalpies -519.078921 Eh
Sum of electronic and thermal Free Energies -519.134235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4189 -1.1699 -1.0898 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6249 -62.5622 -75.4913 4.8687 -5.5060 1.1013

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