GENERAL INFO

Title: 000223220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
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: -824.978802646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 0.6141 0.3079 0.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2877 -105.3137 -115.4768 -0.5004 -15.3350 3.9892

JOB |

Energies

Energy Value Units
SCF Done: -824.978807359 Eh
Zero-point correction 0.299375 Eh
Thermal correction to Energy 0.316411 Eh
Thermal correction to Enthalpy 0.317355 Eh
Thermal correction to Gibbs Free Energy 0.251578 Eh
Sum of electronic and zero-point Energies -824.679432 Eh
Sum of electronic and thermal Energies -824.662397 Eh
Sum of electronic and thermal Enthalpies -824.661453 Eh
Sum of electronic and thermal Free Energies -824.727230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 0.6084 0.3167 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7130 -105.4169 -114.9325 -0.3789 -15.4914 4.4649

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