GENERAL INFO

Title: 000000114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.052174443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9910 0.5500 0.4581 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5344 -70.7761 -70.8532 8.3592 2.8276 0.4106

JOB |

Energies

Energy Value Units
SCF Done: -554.052172266 Eh
Zero-point correction 0.184332 Eh
Thermal correction to Energy 0.195708 Eh
Thermal correction to Enthalpy 0.196652 Eh
Thermal correction to Gibbs Free Energy 0.144419 Eh
Sum of electronic and zero-point Energies -553.867841 Eh
Sum of electronic and thermal Energies -553.856464 Eh
Sum of electronic and thermal Enthalpies -553.855520 Eh
Sum of electronic and thermal Free Energies -553.907753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9897 0.5367 0.4818 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4873 -70.6930 -70.8988 8.4632 2.8550 0.3533

Report data Creative Commons License
This HTML file Creative Commons License