GENERAL INFO

Title: 000158015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -705.314123359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2182 -0.7765 -0.2951 3.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5918 -61.8530 -90.2887 -13.4152 -0.0834 3.2146

JOB |

Energies

Energy Value Units
SCF Done: -705.314135943 Eh
Zero-point correction 0.200198 Eh
Thermal correction to Energy 0.213591 Eh
Thermal correction to Enthalpy 0.214535 Eh
Thermal correction to Gibbs Free Energy 0.160991 Eh
Sum of electronic and zero-point Energies -705.113938 Eh
Sum of electronic and thermal Energies -705.100545 Eh
Sum of electronic and thermal Enthalpies -705.099601 Eh
Sum of electronic and thermal Free Energies -705.153145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 0.0032 -0.0034 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9207 -69.9517 -90.5191 -20.5675 -0.0937 -0.0192

Report data Creative Commons License
This HTML file Creative Commons License