GENERAL INFO

Title: 000279646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.439291681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4916 2.4326 -0.8060 2.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8068 -109.7792 -108.5892 -7.6218 9.6550 -2.0805

JOB |

Energies

Energy Value Units
SCF Done: -746.439295555 Eh
Zero-point correction 0.241262 Eh
Thermal correction to Energy 0.257071 Eh
Thermal correction to Enthalpy 0.258015 Eh
Thermal correction to Gibbs Free Energy 0.196117 Eh
Sum of electronic and zero-point Energies -746.198033 Eh
Sum of electronic and thermal Energies -746.182225 Eh
Sum of electronic and thermal Enthalpies -746.181281 Eh
Sum of electronic and thermal Free Energies -746.243179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5391 -2.4793 0.5262 2.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1467 -107.7956 -111.1580 -12.4115 -2.2827 1.2669

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