GENERAL INFO

Title: 000254857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.451995560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7376 0.6795 -3.5652 4.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5954 -107.1029 -102.0930 -6.3681 -2.4216 0.5399

JOB |

Energies

Energy Value Units
SCF Done: -819.451972587 Eh
Zero-point correction 0.216548 Eh
Thermal correction to Energy 0.232106 Eh
Thermal correction to Enthalpy 0.233050 Eh
Thermal correction to Gibbs Free Energy 0.172190 Eh
Sum of electronic and zero-point Energies -819.235425 Eh
Sum of electronic and thermal Energies -819.219867 Eh
Sum of electronic and thermal Enthalpies -819.218922 Eh
Sum of electronic and thermal Free Energies -819.279783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6916 3.3746 -1.3939 4.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4877 -102.0791 -106.9073 -2.4288 -4.0358 -1.3474

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