GENERAL INFO

Title: 000269185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163814
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: -708.444250190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9072 -0.5867 0.0009 1.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7229 -85.9961 -104.3483 -3.1404 -0.0272 -0.0547

JOB |

Energies

Energy Value Units
SCF Done: -708.444254617 Eh
Zero-point correction 0.238575 Eh
Thermal correction to Energy 0.252393 Eh
Thermal correction to Enthalpy 0.253337 Eh
Thermal correction to Gibbs Free Energy 0.196650 Eh
Sum of electronic and zero-point Energies -708.205680 Eh
Sum of electronic and thermal Energies -708.191861 Eh
Sum of electronic and thermal Enthalpies -708.190917 Eh
Sum of electronic and thermal Free Energies -708.247605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9202 0.5662 0.0004 1.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4028 -86.1742 -104.3486 -3.2017 0.0049 -0.0096

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