GENERAL INFO

Title: 000034425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -1139.12057956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3850 5.2562 2.0095 5.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4871 -143.9665 -136.9112 5.8883 -14.2300 3.0218

JOB |

Energies

Energy Value Units
SCF Done: -1139.12057717 Eh
Zero-point correction 0.257557 Eh
Thermal correction to Energy 0.277699 Eh
Thermal correction to Enthalpy 0.278643 Eh
Thermal correction to Gibbs Free Energy 0.206374 Eh
Sum of electronic and zero-point Energies -1138.863020 Eh
Sum of electronic and thermal Energies -1138.842878 Eh
Sum of electronic and thermal Enthalpies -1138.841934 Eh
Sum of electronic and thermal Free Energies -1138.914203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9704 -4.4955 -3.5257 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3348 -143.2512 -136.6558 -14.2397 10.0909 0.0145

Report data Creative Commons License
This HTML file Creative Commons License