GENERAL INFO

Title: 000234814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137918
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: -824.978767625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -0.3419 -0.2231 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7026 -103.7923 -115.1217 -12.5038 0.0213 -5.8975

JOB |

Energies

Energy Value Units
SCF Done: -824.978725602 Eh
Zero-point correction 0.299439 Eh
Thermal correction to Energy 0.316497 Eh
Thermal correction to Enthalpy 0.317441 Eh
Thermal correction to Gibbs Free Energy 0.251916 Eh
Sum of electronic and zero-point Energies -824.679287 Eh
Sum of electronic and thermal Energies -824.662229 Eh
Sum of electronic and thermal Enthalpies -824.661285 Eh
Sum of electronic and thermal Free Energies -824.726809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 0.2872 0.2446 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8468 -105.2180 -114.7429 12.5328 -0.4608 -5.9794

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