GENERAL INFO

Title: 000287234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184989
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: -707.268775119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4424 -0.8112 -0.2034 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2015 -80.2250 -102.2712 -3.8915 1.4572 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -707.268756467 Eh
Zero-point correction 0.218506 Eh
Thermal correction to Energy 0.230581 Eh
Thermal correction to Enthalpy 0.231526 Eh
Thermal correction to Gibbs Free Energy 0.180482 Eh
Sum of electronic and zero-point Energies -707.050251 Eh
Sum of electronic and thermal Energies -707.038175 Eh
Sum of electronic and thermal Enthalpies -707.037231 Eh
Sum of electronic and thermal Free Energies -707.088275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4196 -0.9032 0.2016 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1760 -80.1348 -102.2722 2.9265 1.4651 0.1032

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