GENERAL INFO

Title: 000074674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.206542088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3117 4.2472 -0.5275 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8681 -82.9978 -82.1390 -1.9867 -2.3918 0.9768

JOB |

Energies

Energy Value Units
SCF Done: -593.206574121 Eh
Zero-point correction 0.210471 Eh
Thermal correction to Energy 0.223171 Eh
Thermal correction to Enthalpy 0.224115 Eh
Thermal correction to Gibbs Free Energy 0.172015 Eh
Sum of electronic and zero-point Energies -592.996103 Eh
Sum of electronic and thermal Energies -592.983403 Eh
Sum of electronic and thermal Enthalpies -592.982459 Eh
Sum of electronic and thermal Free Energies -593.034559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -4.4652 -0.1299 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7097 -82.0269 -81.9407 -4.1825 2.5953 -0.3293

Report data Creative Commons License
This HTML file Creative Commons License