GENERAL INFO

Title: 000069850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49595
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: -440.804664214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6114 -3.0928 -0.0772 4.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2528 -61.2455 -61.9246 8.2344 1.6345 0.5406

JOB |

Energies

Energy Value Units
SCF Done: -440.804648906 Eh
Zero-point correction 0.173384 Eh
Thermal correction to Energy 0.183321 Eh
Thermal correction to Enthalpy 0.184265 Eh
Thermal correction to Gibbs Free Energy 0.137587 Eh
Sum of electronic and zero-point Energies -440.631265 Eh
Sum of electronic and thermal Energies -440.621328 Eh
Sum of electronic and thermal Enthalpies -440.620384 Eh
Sum of electronic and thermal Free Energies -440.667061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5908 3.1061 -0.1753 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2987 -61.2412 -61.9736 -8.3586 -1.1211 0.5218

Report data Creative Commons License
This HTML file Creative Commons License