GENERAL INFO

Title: 000031797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 5
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: -932.911218172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1080 2.0660 -6.6394 7.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4457 -106.4211 -119.1577 17.6968 12.2072 -3.7940

JOB |

Energies

Energy Value Units
SCF Done: -932.911205769 Eh
Zero-point correction 0.241999 Eh
Thermal correction to Energy 0.259001 Eh
Thermal correction to Enthalpy 0.259945 Eh
Thermal correction to Gibbs Free Energy 0.194317 Eh
Sum of electronic and zero-point Energies -932.669207 Eh
Sum of electronic and thermal Energies -932.652205 Eh
Sum of electronic and thermal Enthalpies -932.651260 Eh
Sum of electronic and thermal Free Energies -932.716888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3145 -2.3321 -6.4485 7.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3780 -106.7397 -120.6143 17.7292 -12.2733 4.6005

Report data Creative Commons License
This HTML file Creative Commons License