GENERAL INFO

Title: 000267144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165356
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: -593.234595197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4497 -0.7949 -0.0511 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4595 -70.0318 -77.7043 -3.9004 -0.0764 0.0652

JOB |

Energies

Energy Value Units
SCF Done: -593.234559673 Eh
Zero-point correction 0.207872 Eh
Thermal correction to Energy 0.222319 Eh
Thermal correction to Enthalpy 0.223263 Eh
Thermal correction to Gibbs Free Energy 0.166433 Eh
Sum of electronic and zero-point Energies -593.026688 Eh
Sum of electronic and thermal Energies -593.012241 Eh
Sum of electronic and thermal Enthalpies -593.011297 Eh
Sum of electronic and thermal Free Energies -593.068126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4781 0.6184 0.0015 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2420 -69.7179 -77.7036 -3.6587 0.0116 0.0197

Report data Creative Commons License
This HTML file Creative Commons License