GENERAL INFO

Title: 000225481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.211989231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2251 3.1987 0.0001 3.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2146 -89.9506 -89.6871 9.8154 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -668.211987754 Eh
Zero-point correction 0.199089 Eh
Thermal correction to Energy 0.211931 Eh
Thermal correction to Enthalpy 0.212875 Eh
Thermal correction to Gibbs Free Energy 0.159184 Eh
Sum of electronic and zero-point Energies -668.012899 Eh
Sum of electronic and thermal Energies -668.000057 Eh
Sum of electronic and thermal Enthalpies -667.999112 Eh
Sum of electronic and thermal Free Energies -668.052804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 3.1997 -0.0001 3.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0677 -89.9484 -89.6871 -9.2730 0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License