GENERAL INFO

Title: 000266076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166109
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: -708.397483112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8715 -2.5552 -1.5339 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6273 -105.7416 -93.3456 12.4379 2.2238 -1.1798

JOB |

Energies

Energy Value Units
SCF Done: -708.397467253 Eh
Zero-point correction 0.235432 Eh
Thermal correction to Energy 0.250245 Eh
Thermal correction to Enthalpy 0.251189 Eh
Thermal correction to Gibbs Free Energy 0.192268 Eh
Sum of electronic and zero-point Energies -708.162035 Eh
Sum of electronic and thermal Energies -708.147222 Eh
Sum of electronic and thermal Enthalpies -708.146278 Eh
Sum of electronic and thermal Free Energies -708.205199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5882 -2.9022 -1.1985 3.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0109 -107.3146 -93.3089 12.0491 0.2738 0.0860

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