GENERAL INFO

Title: 000067277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 4
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: -1064.03330286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0704 -1.3263 -0.0330 7.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2289 -120.9201 -137.3913 -23.5815 -2.7652 1.3820

JOB |

Energies

Energy Value Units
SCF Done: -1064.03331956 Eh
Zero-point correction 0.256221 Eh
Thermal correction to Energy 0.274633 Eh
Thermal correction to Enthalpy 0.275577 Eh
Thermal correction to Gibbs Free Energy 0.208262 Eh
Sum of electronic and zero-point Energies -1063.777098 Eh
Sum of electronic and thermal Energies -1063.758686 Eh
Sum of electronic and thermal Enthalpies -1063.757742 Eh
Sum of electronic and thermal Free Energies -1063.825057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0662 -1.3473 0.0739 7.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0602 -120.7604 -137.4932 23.4947 0.1077 -0.1557

Report data Creative Commons License
This HTML file Creative Commons License