GENERAL INFO

Title: 000282565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.283599460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7964 -0.1958 -2.3095 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1902 -88.8243 -110.8356 -6.5156 -9.7547 -7.1921

JOB |

Energies

Energy Value Units
SCF Done: -782.283586782 Eh
Zero-point correction 0.219558 Eh
Thermal correction to Energy 0.233155 Eh
Thermal correction to Enthalpy 0.234099 Eh
Thermal correction to Gibbs Free Energy 0.178932 Eh
Sum of electronic and zero-point Energies -782.064028 Eh
Sum of electronic and thermal Energies -782.050432 Eh
Sum of electronic and thermal Enthalpies -782.049488 Eh
Sum of electronic and thermal Free Energies -782.104654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8128 0.3096 -2.2696 4.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0171 -89.7612 -109.4717 -6.7728 9.1772 8.4293

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