GENERAL INFO

Title: 000286389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.706982717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0410 -2.8420 -2.3336 3.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5664 -103.7471 -106.2358 -4.0385 -1.3326 -4.7292

JOB |

Energies

Energy Value Units
SCF Done: -747.706961734 Eh
Zero-point correction 0.267684 Eh
Thermal correction to Energy 0.282523 Eh
Thermal correction to Enthalpy 0.283467 Eh
Thermal correction to Gibbs Free Energy 0.223179 Eh
Sum of electronic and zero-point Energies -747.439278 Eh
Sum of electronic and thermal Energies -747.424439 Eh
Sum of electronic and thermal Enthalpies -747.423494 Eh
Sum of electronic and thermal Free Energies -747.483783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 2.6701 -2.5406 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4667 -103.0155 -107.0911 -3.7354 1.7220 4.4931

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