GENERAL INFO

Title: 000143701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.820823378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 0.1160 -0.1071 0.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6108 -50.4464 -63.5193 5.8808 2.4289 0.0837

JOB |

Energies

Energy Value Units
SCF Done: -440.820830359 Eh
Zero-point correction 0.173775 Eh
Thermal correction to Energy 0.183764 Eh
Thermal correction to Enthalpy 0.184709 Eh
Thermal correction to Gibbs Free Energy 0.138154 Eh
Sum of electronic and zero-point Energies -440.647056 Eh
Sum of electronic and thermal Energies -440.637066 Eh
Sum of electronic and thermal Enthalpies -440.636122 Eh
Sum of electronic and thermal Free Energies -440.682676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9332 -0.1315 -0.0923 0.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0905 -50.6248 -63.5817 5.8640 -2.3922 -0.1303

Report data Creative Commons License
This HTML file Creative Commons License