GENERAL INFO

Title: 000291219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.248647776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6942 -5.5236 1.4555 5.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1631 -91.7880 -100.0329 -0.3080 0.2904 -6.0888

JOB |

Energies

Energy Value Units
SCF Done: -707.248653287 Eh
Zero-point correction 0.216661 Eh
Thermal correction to Energy 0.229902 Eh
Thermal correction to Enthalpy 0.230847 Eh
Thermal correction to Gibbs Free Energy 0.176732 Eh
Sum of electronic and zero-point Energies -707.031992 Eh
Sum of electronic and thermal Energies -707.018751 Eh
Sum of electronic and thermal Enthalpies -707.017807 Eh
Sum of electronic and thermal Free Energies -707.071922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 5.6132 -1.0511 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1229 -88.6497 -103.3805 -0.4558 -0.2643 1.0522

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