GENERAL INFO

Title: 000274869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169522
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: -708.461887630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0865 0.7107 0.0295 5.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4893 -78.8682 -104.3130 -10.7543 0.1224 -0.0762

JOB |

Energies

Energy Value Units
SCF Done: -708.461884238 Eh
Zero-point correction 0.237590 Eh
Thermal correction to Energy 0.252031 Eh
Thermal correction to Enthalpy 0.252975 Eh
Thermal correction to Gibbs Free Energy 0.195870 Eh
Sum of electronic and zero-point Energies -708.224294 Eh
Sum of electronic and thermal Energies -708.209853 Eh
Sum of electronic and thermal Enthalpies -708.208909 Eh
Sum of electronic and thermal Free Energies -708.266014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1153 0.4595 0.0001 5.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8828 -80.0165 -104.3130 12.3732 -0.0052 -0.0014

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