GENERAL INFO

Title: 000292089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181399
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: -900.153428903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2746 0.2821 -0.1487 3.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0342 -127.2184 -129.4506 -30.6903 0.9612 -0.2538

JOB |

Energies

Energy Value Units
SCF Done: -900.153431610 Eh
Zero-point correction 0.301169 Eh
Thermal correction to Energy 0.321234 Eh
Thermal correction to Enthalpy 0.322178 Eh
Thermal correction to Gibbs Free Energy 0.248064 Eh
Sum of electronic and zero-point Energies -899.852262 Eh
Sum of electronic and thermal Energies -899.832197 Eh
Sum of electronic and thermal Enthalpies -899.831253 Eh
Sum of electronic and thermal Free Energies -899.905368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2732 -0.3133 0.1174 3.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1945 -127.6645 -129.4619 30.5478 0.8695 -0.2662

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