GENERAL INFO

Title: 000288808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1009.86747011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6784 -1.0239 -5.4576 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7442 -139.3821 -127.8171 -8.8243 3.6695 3.1788

JOB |

Energies

Energy Value Units
SCF Done: -1009.86745440 Eh
Zero-point correction 0.260951 Eh
Thermal correction to Energy 0.278598 Eh
Thermal correction to Enthalpy 0.279542 Eh
Thermal correction to Gibbs Free Energy 0.213853 Eh
Sum of electronic and zero-point Energies -1009.606504 Eh
Sum of electronic and thermal Energies -1009.588856 Eh
Sum of electronic and thermal Enthalpies -1009.587912 Eh
Sum of electronic and thermal Free Energies -1009.653602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 0.0364 5.5796 5.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4066 -139.7179 -126.9938 10.3688 -2.3715 0.5846

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