GENERAL INFO

Title: 000230105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO4
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: -1086.11035798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.9817 0.9980 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7016 -129.1009 -142.6897 10.7793 -6.4988 10.8727

JOB |

Energies

Energy Value Units
SCF Done: -1086.11035684 Eh
Zero-point correction 0.271888 Eh
Thermal correction to Energy 0.291807 Eh
Thermal correction to Enthalpy 0.292751 Eh
Thermal correction to Gibbs Free Energy 0.221459 Eh
Sum of electronic and zero-point Energies -1085.838469 Eh
Sum of electronic and thermal Energies -1085.818550 Eh
Sum of electronic and thermal Enthalpies -1085.817606 Eh
Sum of electronic and thermal Free Energies -1085.888898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1881 0.9734 -1.0141 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7414 -129.4655 -142.4605 -10.6293 -6.2659 -10.9706

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