GENERAL INFO

Title: 000283782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.107384645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 -0.1330 0.0980 1.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7194 -64.8608 -75.2449 3.6262 -0.2828 0.6221

JOB |

Energies

Energy Value Units
SCF Done: -518.107366592 Eh
Zero-point correction 0.204713 Eh
Thermal correction to Energy 0.216687 Eh
Thermal correction to Enthalpy 0.217631 Eh
Thermal correction to Gibbs Free Energy 0.167314 Eh
Sum of electronic and zero-point Energies -517.902653 Eh
Sum of electronic and thermal Energies -517.890680 Eh
Sum of electronic and thermal Enthalpies -517.889736 Eh
Sum of electronic and thermal Free Energies -517.940052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1113 0.0303 0.0737 1.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9431 -65.4323 -75.2973 3.4913 0.2211 -0.0360

Report data Creative Commons License
This HTML file Creative Commons License