GENERAL INFO

Title: 000285637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.368985500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1694 2.1777 1.0479 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1225 -73.2839 -83.8393 -7.4342 -1.5224 -1.2410

JOB |

Energies

Energy Value Units
SCF Done: -631.368984199 Eh
Zero-point correction 0.219148 Eh
Thermal correction to Energy 0.231850 Eh
Thermal correction to Enthalpy 0.232795 Eh
Thermal correction to Gibbs Free Energy 0.179956 Eh
Sum of electronic and zero-point Energies -631.149836 Eh
Sum of electronic and thermal Energies -631.137134 Eh
Sum of electronic and thermal Enthalpies -631.136190 Eh
Sum of electronic and thermal Free Energies -631.189029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1060 2.2257 1.0153 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5407 -73.6041 -83.7649 -7.8563 -1.4339 -1.5229

Report data Creative Commons License
This HTML file Creative Commons License