GENERAL INFO

Title: 000246686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.183756181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 -0.1167 -3.6991 3.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2553 -65.9836 -73.0674 -0.3847 -11.3500 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -518.183762921 Eh
Zero-point correction 0.205678 Eh
Thermal correction to Energy 0.217354 Eh
Thermal correction to Enthalpy 0.218298 Eh
Thermal correction to Gibbs Free Energy 0.167352 Eh
Sum of electronic and zero-point Energies -517.978085 Eh
Sum of electronic and thermal Energies -517.966409 Eh
Sum of electronic and thermal Enthalpies -517.965465 Eh
Sum of electronic and thermal Free Energies -518.016411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3199 -0.1532 3.7284 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6639 -65.9794 -73.8381 0.4915 -11.1513 0.0189

Report data Creative Commons License
This HTML file Creative Commons License