GENERAL INFO

Title: 000231808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.759720135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7157 -0.2751 -1.6059 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0720 -90.0738 -96.6189 -9.7863 0.9036 1.9574

JOB |

Energies

Energy Value Units
SCF Done: -745.759779227 Eh
Zero-point correction 0.252936 Eh
Thermal correction to Energy 0.267653 Eh
Thermal correction to Enthalpy 0.268597 Eh
Thermal correction to Gibbs Free Energy 0.208726 Eh
Sum of electronic and zero-point Energies -745.506843 Eh
Sum of electronic and thermal Energies -745.492126 Eh
Sum of electronic and thermal Enthalpies -745.491182 Eh
Sum of electronic and thermal Free Energies -745.551054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8453 -0.1375 1.5598 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7905 -89.3327 -95.9251 10.1317 0.0124 -1.6434

Report data Creative Commons License
This HTML file Creative Commons License