GENERAL INFO

Title: 000244142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147170
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: -819.448858610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4212 -0.3419 -1.7410 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1136 -108.9808 -105.9613 -0.4795 -7.8974 5.7749

JOB |

Energies

Energy Value Units
SCF Done: -819.448861731 Eh
Zero-point correction 0.219167 Eh
Thermal correction to Energy 0.232531 Eh
Thermal correction to Enthalpy 0.233475 Eh
Thermal correction to Gibbs Free Energy 0.178206 Eh
Sum of electronic and zero-point Energies -819.229694 Eh
Sum of electronic and thermal Energies -819.216331 Eh
Sum of electronic and thermal Enthalpies -819.215387 Eh
Sum of electronic and thermal Free Energies -819.270655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4230 0.4225 -1.7209 3.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2149 -108.5651 -106.4232 -1.0164 7.6825 -5.9304

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