GENERAL INFO

Title: 000235224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.112441517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 0.7540 0.1620 0.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9922 -105.6495 -126.3486 -3.9524 -0.8868 2.0000

JOB |

Energies

Energy Value Units
SCF Done: -900.112425327 Eh
Zero-point correction 0.306691 Eh
Thermal correction to Energy 0.323153 Eh
Thermal correction to Enthalpy 0.324097 Eh
Thermal correction to Gibbs Free Energy 0.263444 Eh
Sum of electronic and zero-point Energies -899.805734 Eh
Sum of electronic and thermal Energies -899.789272 Eh
Sum of electronic and thermal Enthalpies -899.788328 Eh
Sum of electronic and thermal Free Energies -899.848981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 -0.0390 -0.1712 0.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3637 -116.4422 -126.3047 0.1327 -2.4063 0.0056

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