GENERAL INFO

Title: 000287784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180789
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: -748.874210825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4833 0.7912 1.5907 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8421 -100.5176 -108.7020 -0.7156 3.4616 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -748.874217100 Eh
Zero-point correction 0.289114 Eh
Thermal correction to Energy 0.304345 Eh
Thermal correction to Enthalpy 0.305289 Eh
Thermal correction to Gibbs Free Energy 0.246066 Eh
Sum of electronic and zero-point Energies -748.585103 Eh
Sum of electronic and thermal Energies -748.569873 Eh
Sum of electronic and thermal Enthalpies -748.568928 Eh
Sum of electronic and thermal Free Energies -748.628151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 0.8216 1.5688 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9007 -100.5734 -108.6529 -0.5503 3.6490 -0.3690

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