GENERAL INFO

Title: 000233441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138728
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: -782.419103251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3512 -0.6268 -0.2391 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3742 -107.5051 -106.7951 -0.7361 0.1696 5.8312

JOB |

Energies

Energy Value Units
SCF Done: -782.419101857 Eh
Zero-point correction 0.219161 Eh
Thermal correction to Energy 0.232942 Eh
Thermal correction to Enthalpy 0.233886 Eh
Thermal correction to Gibbs Free Energy 0.177907 Eh
Sum of electronic and zero-point Energies -782.199941 Eh
Sum of electronic and thermal Energies -782.186160 Eh
Sum of electronic and thermal Enthalpies -782.185216 Eh
Sum of electronic and thermal Free Energies -782.241195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3400 -0.6684 0.2370 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0773 -107.4414 -106.8537 1.3351 0.2533 -5.8232

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