GENERAL INFO

Title: 000269385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O8
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: -1365.70930340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3829 0.0749 -1.7377 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8583 -128.6151 -181.4756 14.8735 0.3594 19.1537

JOB |

Energies

Energy Value Units
SCF Done: -1365.70932740 Eh
Zero-point correction 0.292475 Eh
Thermal correction to Energy 0.316746 Eh
Thermal correction to Enthalpy 0.317690 Eh
Thermal correction to Gibbs Free Energy 0.231748 Eh
Sum of electronic and zero-point Energies -1365.416852 Eh
Sum of electronic and thermal Energies -1365.392582 Eh
Sum of electronic and thermal Enthalpies -1365.391637 Eh
Sum of electronic and thermal Free Energies -1365.477580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 -4.2006 -2.0375 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0486 -169.6931 -166.6225 -16.4111 29.5593 -5.0846

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