GENERAL INFO

Title: 000272574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171123
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: -857.548668601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5067 -0.2476 0.0803 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5476 -122.5870 -113.1700 -11.9285 -0.6195 -0.4100

JOB |

Energies

Energy Value Units
SCF Done: -857.548678420 Eh
Zero-point correction 0.223829 Eh
Thermal correction to Energy 0.239244 Eh
Thermal correction to Enthalpy 0.240188 Eh
Thermal correction to Gibbs Free Energy 0.179806 Eh
Sum of electronic and zero-point Energies -857.324849 Eh
Sum of electronic and thermal Energies -857.309435 Eh
Sum of electronic and thermal Enthalpies -857.308490 Eh
Sum of electronic and thermal Free Energies -857.368872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5110 -0.1462 -0.0084 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5654 -122.9957 -113.1653 11.6286 0.1486 -0.4722

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