GENERAL INFO

Title: 000220017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.178838532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8637 0.0343 0.0006 5.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1935 -70.2908 -85.2420 -14.1724 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -630.178838413 Eh
Zero-point correction 0.196567 Eh
Thermal correction to Energy 0.208833 Eh
Thermal correction to Enthalpy 0.209777 Eh
Thermal correction to Gibbs Free Energy 0.158507 Eh
Sum of electronic and zero-point Energies -629.982272 Eh
Sum of electronic and thermal Energies -629.970006 Eh
Sum of electronic and thermal Enthalpies -629.969062 Eh
Sum of electronic and thermal Free Energies -630.020332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8637 -0.0371 0.0006 5.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9478 -70.2761 -85.2420 -14.2273 -0.0040 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License