GENERAL INFO

Title: 000222981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO4
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: -1008.70934116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6158 7.3650 2.3760 8.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0515 -138.5820 -127.3164 -9.0202 -7.5941 -7.4207

JOB |

Energies

Energy Value Units
SCF Done: -1008.70932580 Eh
Zero-point correction 0.238273 Eh
Thermal correction to Energy 0.255623 Eh
Thermal correction to Enthalpy 0.256567 Eh
Thermal correction to Gibbs Free Energy 0.190930 Eh
Sum of electronic and zero-point Energies -1008.471053 Eh
Sum of electronic and thermal Energies -1008.453703 Eh
Sum of electronic and thermal Enthalpies -1008.452759 Eh
Sum of electronic and thermal Free Energies -1008.518396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6595 -7.7114 -0.4333 8.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1978 -140.4968 -124.6010 11.2698 3.5017 -3.1918

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