GENERAL INFO

Title: 000238368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.863387917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7907 3.1437 -3.5186 4.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4936 -103.4826 -103.7867 1.2897 1.6590 2.0177

JOB |

Energies

Energy Value Units
SCF Done: -748.863342891 Eh
Zero-point correction 0.286106 Eh
Thermal correction to Energy 0.302759 Eh
Thermal correction to Enthalpy 0.303703 Eh
Thermal correction to Gibbs Free Energy 0.239986 Eh
Sum of electronic and zero-point Energies -748.577237 Eh
Sum of electronic and thermal Energies -748.560584 Eh
Sum of electronic and thermal Enthalpies -748.559640 Eh
Sum of electronic and thermal Free Energies -748.623357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0300 -3.4163 -3.3494 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2244 -102.5777 -104.5000 -1.5557 -1.4566 -1.3000

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