GENERAL INFO

Title: 000229549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141500
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: -747.613489372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4853 -0.9242 -0.4020 1.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5017 -92.1816 -107.4107 -0.4044 -5.0132 4.1728

JOB |

Energies

Energy Value Units
SCF Done: -747.613467624 Eh
Zero-point correction 0.263233 Eh
Thermal correction to Energy 0.279350 Eh
Thermal correction to Enthalpy 0.280295 Eh
Thermal correction to Gibbs Free Energy 0.218406 Eh
Sum of electronic and zero-point Energies -747.350235 Eh
Sum of electronic and thermal Energies -747.334117 Eh
Sum of electronic and thermal Enthalpies -747.333173 Eh
Sum of electronic and thermal Free Energies -747.395061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 -0.9772 0.1852 1.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2974 -90.8316 -108.8172 1.4608 -4.2928 -0.1815

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