GENERAL INFO

Title: 000100681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 6
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: -1254.79406583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 -0.6928 0.1421 0.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9372 -153.4006 -157.0873 -12.3714 -6.7691 -9.5459

JOB |

Energies

Energy Value Units
SCF Done: -1254.79405289 Eh
Zero-point correction 0.311001 Eh
Thermal correction to Energy 0.334916 Eh
Thermal correction to Enthalpy 0.335860 Eh
Thermal correction to Gibbs Free Energy 0.250029 Eh
Sum of electronic and zero-point Energies -1254.483052 Eh
Sum of electronic and thermal Energies -1254.459137 Eh
Sum of electronic and thermal Enthalpies -1254.458193 Eh
Sum of electronic and thermal Free Energies -1254.544024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 0.6951 -0.1154 0.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6806 -152.9677 -157.8445 11.3368 7.0677 -9.4654

Report data Creative Commons License
This HTML file Creative Commons License