GENERAL INFO

Title: 000259903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.560448977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7542 4.1072 0.0025 4.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4513 -95.3398 -112.9578 1.5505 0.0145 -0.1067

JOB |

Energies

Energy Value Units
SCF Done: -857.560464563 Eh
Zero-point correction 0.224538 Eh
Thermal correction to Energy 0.240373 Eh
Thermal correction to Enthalpy 0.241317 Eh
Thermal correction to Gibbs Free Energy 0.179941 Eh
Sum of electronic and zero-point Energies -857.335927 Eh
Sum of electronic and thermal Energies -857.320092 Eh
Sum of electronic and thermal Enthalpies -857.319148 Eh
Sum of electronic and thermal Free Energies -857.380524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8251 -4.0587 0.0013 4.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4229 -95.5812 -112.9583 -2.0858 -0.0099 -0.0024

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