GENERAL INFO

Title: 000272566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171135
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: -1008.79808006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -6.3493 1.9997 7.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4457 -135.2146 -128.1682 32.5553 1.3833 3.0358

JOB |

Energies

Energy Value Units
SCF Done: -1008.79806954 Eh
Zero-point correction 0.239615 Eh
Thermal correction to Energy 0.257413 Eh
Thermal correction to Enthalpy 0.258358 Eh
Thermal correction to Gibbs Free Energy 0.192034 Eh
Sum of electronic and zero-point Energies -1008.558454 Eh
Sum of electronic and thermal Energies -1008.540656 Eh
Sum of electronic and thermal Enthalpies -1008.539712 Eh
Sum of electronic and thermal Free Energies -1008.606036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3203 6.0237 2.6179 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3339 -133.2515 -128.9206 33.1538 2.2766 -3.6020

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