GENERAL INFO

Title: 000282151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.323216739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 -2.9076 -0.0004 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8111 -74.6456 -80.2959 -3.4368 -0.0023 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -593.323215913 Eh
Zero-point correction 0.211687 Eh
Thermal correction to Energy 0.225102 Eh
Thermal correction to Enthalpy 0.226046 Eh
Thermal correction to Gibbs Free Energy 0.171527 Eh
Sum of electronic and zero-point Energies -593.111528 Eh
Sum of electronic and thermal Energies -593.098114 Eh
Sum of electronic and thermal Enthalpies -593.097170 Eh
Sum of electronic and thermal Free Energies -593.151689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3313 -2.9069 0.0004 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7726 -74.9366 -80.2959 3.2452 -0.0022 0.0002

Report data Creative Commons License
This HTML file Creative Commons License