GENERAL INFO

Title: 000146354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 7
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: -1290.64188099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2966 -0.6284 1.1610 4.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1949 -169.4839 -142.7894 -7.3291 8.2351 -4.0378

JOB |

Energies

Energy Value Units
SCF Done: -1290.64187398 Eh
Zero-point correction 0.288686 Eh
Thermal correction to Energy 0.311350 Eh
Thermal correction to Enthalpy 0.312295 Eh
Thermal correction to Gibbs Free Energy 0.231588 Eh
Sum of electronic and zero-point Energies -1290.353188 Eh
Sum of electronic and thermal Energies -1290.330524 Eh
Sum of electronic and thermal Enthalpies -1290.329579 Eh
Sum of electronic and thermal Free Energies -1290.410286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2885 -0.4586 1.2640 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2771 -170.1806 -141.9064 -6.9844 8.4228 -1.3277

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