GENERAL INFO

Title: 000229553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141497
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: -1008.75277640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6366 -1.2987 -2.3577 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2849 -129.1102 -128.6805 1.0814 2.8548 0.5238

JOB |

Energies

Energy Value Units
SCF Done: -1008.75282491 Eh
Zero-point correction 0.238749 Eh
Thermal correction to Energy 0.256108 Eh
Thermal correction to Enthalpy 0.257052 Eh
Thermal correction to Gibbs Free Energy 0.190930 Eh
Sum of electronic and zero-point Energies -1008.514076 Eh
Sum of electronic and thermal Energies -1008.496717 Eh
Sum of electronic and thermal Enthalpies -1008.495773 Eh
Sum of electronic and thermal Free Energies -1008.561895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7449 -2.6223 0.0464 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3243 -128.0051 -129.4599 -0.9759 0.2219 0.0160

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