GENERAL INFO

Title: 000231244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.434259504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5070 2.7699 0.0151 3.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7583 -84.2448 -106.5832 -8.5629 -2.1714 -0.4578

JOB |

Energies

Energy Value Units
SCF Done: -708.434257150 Eh
Zero-point correction 0.238499 Eh
Thermal correction to Energy 0.252361 Eh
Thermal correction to Enthalpy 0.253305 Eh
Thermal correction to Gibbs Free Energy 0.197165 Eh
Sum of electronic and zero-point Energies -708.195758 Eh
Sum of electronic and thermal Energies -708.181896 Eh
Sum of electronic and thermal Enthalpies -708.180952 Eh
Sum of electronic and thermal Free Energies -708.237093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5426 -2.7373 -0.0219 3.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1412 -84.7061 -106.5891 -8.1686 1.9698 0.7643

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