GENERAL INFO

Title: 000057361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.160021813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5024 6.1012 -0.8808 7.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4166 -83.0561 -84.6378 -13.7639 3.7979 -0.4759

JOB |

Energies

Energy Value Units
SCF Done: -630.160020366 Eh
Zero-point correction 0.195196 Eh
Thermal correction to Energy 0.208204 Eh
Thermal correction to Enthalpy 0.209148 Eh
Thermal correction to Gibbs Free Energy 0.155313 Eh
Sum of electronic and zero-point Energies -629.964824 Eh
Sum of electronic and thermal Energies -629.951817 Eh
Sum of electronic and thermal Enthalpies -629.950872 Eh
Sum of electronic and thermal Free Energies -630.004707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2549 6.2194 -0.9963 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2270 -84.8211 -84.7925 -13.5583 3.6641 0.0003

Report data Creative Commons License
This HTML file Creative Commons License