GENERAL INFO

Title: 000273212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.739624626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1429 -0.1212 -0.7429 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3515 -106.7380 -102.8571 -1.7955 -0.2254 -1.3374

JOB |

Energies

Energy Value Units
SCF Done: -785.739584064 Eh
Zero-point correction 0.270920 Eh
Thermal correction to Energy 0.286570 Eh
Thermal correction to Enthalpy 0.287515 Eh
Thermal correction to Gibbs Free Energy 0.227254 Eh
Sum of electronic and zero-point Energies -785.468664 Eh
Sum of electronic and thermal Energies -785.453014 Eh
Sum of electronic and thermal Enthalpies -785.452069 Eh
Sum of electronic and thermal Free Energies -785.512331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1424 -0.5422 -0.5224 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9746 -103.3305 -106.4141 -0.9233 1.3462 1.8441

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