GENERAL INFO

Title: 000230731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140561
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: -824.993687440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6230 -1.3597 1.9875 3.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0996 -115.0837 -115.3378 -8.3592 1.1951 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -824.993614838 Eh
Zero-point correction 0.298388 Eh
Thermal correction to Energy 0.316368 Eh
Thermal correction to Enthalpy 0.317313 Eh
Thermal correction to Gibbs Free Energy 0.251697 Eh
Sum of electronic and zero-point Energies -824.695227 Eh
Sum of electronic and thermal Energies -824.677246 Eh
Sum of electronic and thermal Enthalpies -824.676302 Eh
Sum of electronic and thermal Free Energies -824.741918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0844 -1.2672 -2.5937 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5800 -115.5890 -115.8690 7.4591 -0.2492 -1.6092

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