GENERAL INFO

Title: 000091869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3
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: -744.537356237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2827 -1.9184 2.4827 7.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9502 -83.6951 -97.7010 13.5321 -1.4334 1.4963

JOB |

Energies

Energy Value Units
SCF Done: -744.537358319 Eh
Zero-point correction 0.228873 Eh
Thermal correction to Energy 0.242643 Eh
Thermal correction to Enthalpy 0.243587 Eh
Thermal correction to Gibbs Free Energy 0.187675 Eh
Sum of electronic and zero-point Energies -744.308485 Eh
Sum of electronic and thermal Energies -744.294715 Eh
Sum of electronic and thermal Enthalpies -744.293771 Eh
Sum of electronic and thermal Free Energies -744.349683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5957 -0.0348 2.2764 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0922 -79.1489 -97.9207 8.5791 -2.5256 -1.2949

Report data Creative Commons License
This HTML file Creative Commons License