GENERAL INFO

Title: 000241790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146939
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: -819.450325577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1641 -0.4328 -2.9299 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5147 -103.3548 -100.5086 -5.9446 3.7488 4.2650

JOB |

Energies

Energy Value Units
SCF Done: -819.450314520 Eh
Zero-point correction 0.216398 Eh
Thermal correction to Energy 0.231718 Eh
Thermal correction to Enthalpy 0.232662 Eh
Thermal correction to Gibbs Free Energy 0.171238 Eh
Sum of electronic and zero-point Energies -819.233916 Eh
Sum of electronic and thermal Energies -819.218596 Eh
Sum of electronic and thermal Enthalpies -819.217652 Eh
Sum of electronic and thermal Free Energies -819.279077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6542 2.0788 -0.3549 5.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4142 -101.1013 -102.4597 2.6476 -7.4904 4.2301

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