GENERAL INFO

Title: 000261406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169208
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: -747.666006362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5449 0.9380 0.4689 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5010 -105.5934 -101.5202 0.8367 9.6518 -1.5699

JOB |

Energies

Energy Value Units
SCF Done: -747.666010598 Eh
Zero-point correction 0.266155 Eh
Thermal correction to Energy 0.281352 Eh
Thermal correction to Enthalpy 0.282296 Eh
Thermal correction to Gibbs Free Energy 0.220754 Eh
Sum of electronic and zero-point Energies -747.399856 Eh
Sum of electronic and thermal Energies -747.384659 Eh
Sum of electronic and thermal Enthalpies -747.383715 Eh
Sum of electronic and thermal Free Energies -747.445257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 0.9533 0.2814 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6264 -105.8244 -100.9187 3.0284 9.5060 -0.4397

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