GENERAL INFO

Title: 000155307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.325820506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 -2.3131 -0.0122 2.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2809 -72.0630 -80.3377 18.4210 0.0380 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -593.325835491 Eh
Zero-point correction 0.209791 Eh
Thermal correction to Energy 0.222906 Eh
Thermal correction to Enthalpy 0.223850 Eh
Thermal correction to Gibbs Free Energy 0.170528 Eh
Sum of electronic and zero-point Energies -593.116044 Eh
Sum of electronic and thermal Energies -593.102929 Eh
Sum of electronic and thermal Enthalpies -593.101985 Eh
Sum of electronic and thermal Free Energies -593.155307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7282 2.2667 0.0121 2.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7062 -74.6447 -80.3379 -18.0980 -0.0379 -0.0154

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