GENERAL INFO

Title: 000240944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148268
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: -824.998150613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3198 -1.3406 -0.7144 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6828 -104.6257 -116.6931 8.2064 3.5547 -0.3717

JOB |

Energies

Energy Value Units
SCF Done: -824.998117259 Eh
Zero-point correction 0.299187 Eh
Thermal correction to Energy 0.316847 Eh
Thermal correction to Enthalpy 0.317791 Eh
Thermal correction to Gibbs Free Energy 0.252009 Eh
Sum of electronic and zero-point Energies -824.698931 Eh
Sum of electronic and thermal Energies -824.681270 Eh
Sum of electronic and thermal Enthalpies -824.680326 Eh
Sum of electronic and thermal Free Energies -824.746108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3419 1.2295 0.8044 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8817 -105.0172 -116.6061 -8.1104 -4.1333 0.1614

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