GENERAL INFO

Title: 000293035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O7
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: -1173.97854894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6912 -2.6984 -0.4380 8.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4697 -133.5812 -117.6745 -7.0367 -9.2007 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -1173.97852844 Eh
Zero-point correction 0.224797 Eh
Thermal correction to Energy 0.245139 Eh
Thermal correction to Enthalpy 0.246083 Eh
Thermal correction to Gibbs Free Energy 0.173838 Eh
Sum of electronic and zero-point Energies -1173.753732 Eh
Sum of electronic and thermal Energies -1173.733390 Eh
Sum of electronic and thermal Enthalpies -1173.732445 Eh
Sum of electronic and thermal Free Energies -1173.804690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5964 2.3565 1.8363 8.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8446 -126.9490 -125.7180 -10.6768 4.6880 -7.8586

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