GENERAL INFO

Title: 000286392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178451
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: -819.415603469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8122 -2.7330 -0.0012 3.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2651 -90.7797 -103.3970 19.6373 -0.0268 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -819.415604723 Eh
Zero-point correction 0.217002 Eh
Thermal correction to Energy 0.231768 Eh
Thermal correction to Enthalpy 0.232713 Eh
Thermal correction to Gibbs Free Energy 0.174427 Eh
Sum of electronic and zero-point Energies -819.198603 Eh
Sum of electronic and thermal Energies -819.183836 Eh
Sum of electronic and thermal Enthalpies -819.182892 Eh
Sum of electronic and thermal Free Energies -819.241178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7857 2.7601 -0.0012 3.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0338 -91.0096 -103.3970 20.0131 0.0266 -0.0023

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