GENERAL INFO

Title: 000004628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -931.707754576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4575 6.0868 0.3490 7.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0483 -107.4371 -109.1663 3.1658 -0.3470 -0.2478

JOB |

Energies

Energy Value Units
SCF Done: -931.707767073 Eh
Zero-point correction 0.220446 Eh
Thermal correction to Energy 0.235999 Eh
Thermal correction to Enthalpy 0.236943 Eh
Thermal correction to Gibbs Free Energy 0.176820 Eh
Sum of electronic and zero-point Energies -931.487321 Eh
Sum of electronic and thermal Energies -931.471768 Eh
Sum of electronic and thermal Enthalpies -931.470824 Eh
Sum of electronic and thermal Free Energies -931.530947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5303 6.0251 -0.4631 7.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0513 -107.8873 -109.1656 -3.3644 -0.4203 0.4717

Report data Creative Commons License
This HTML file Creative Commons License