GENERAL INFO

Title: 000274872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169531
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: -747.713946979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7129 4.2021 -0.3857 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4844 -90.4172 -110.3347 -10.4439 1.4894 -2.2802

JOB |

Energies

Energy Value Units
SCF Done: -747.713946952 Eh
Zero-point correction 0.265643 Eh
Thermal correction to Energy 0.281289 Eh
Thermal correction to Enthalpy 0.282233 Eh
Thermal correction to Gibbs Free Energy 0.222370 Eh
Sum of electronic and zero-point Energies -747.448303 Eh
Sum of electronic and thermal Energies -747.432658 Eh
Sum of electronic and thermal Enthalpies -747.431714 Eh
Sum of electronic and thermal Free Energies -747.491577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7194 4.1961 -0.3890 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0718 -91.2218 -110.3176 -10.5148 1.4406 -2.3231

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