GENERAL INFO

Title: 000227159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143426
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: -708.453432710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 1.3626 0.7272 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0001 -86.4863 -103.3103 13.0591 4.4335 -1.4086

JOB |

Energies

Energy Value Units
SCF Done: -708.453434469 Eh
Zero-point correction 0.238160 Eh
Thermal correction to Energy 0.252003 Eh
Thermal correction to Enthalpy 0.252947 Eh
Thermal correction to Gibbs Free Energy 0.197385 Eh
Sum of electronic and zero-point Energies -708.215274 Eh
Sum of electronic and thermal Energies -708.201432 Eh
Sum of electronic and thermal Enthalpies -708.200488 Eh
Sum of electronic and thermal Free Energies -708.256050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4813 1.3921 0.7423 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8246 -86.7154 -103.3545 13.1415 4.4226 -1.4571

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