GENERAL INFO

Title: 000170834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.438668977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2012 -0.7512 0.0325 1.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0123 -79.1818 -82.7207 28.2268 -2.7623 0.9564

JOB |

Energies

Energy Value Units
SCF Done: -668.438661489 Eh
Zero-point correction 0.215437 Eh
Thermal correction to Energy 0.229918 Eh
Thermal correction to Enthalpy 0.230862 Eh
Thermal correction to Gibbs Free Energy 0.172415 Eh
Sum of electronic and zero-point Energies -668.223225 Eh
Sum of electronic and thermal Energies -668.208743 Eh
Sum of electronic and thermal Enthalpies -668.207799 Eh
Sum of electronic and thermal Free Energies -668.266246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2137 0.7315 0.0022 1.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9096 -80.1776 -82.6234 28.4247 1.6028 -1.0174

Report data Creative Commons License
This HTML file Creative Commons License