GENERAL INFO

Title: 000223922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.318912187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 -0.7985 1.1967 1.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6813 -113.8379 -124.4886 7.3716 -9.8469 -3.6738

JOB |

Energies

Energy Value Units
SCF Done: -901.319002083 Eh
Zero-point correction 0.327161 Eh
Thermal correction to Energy 0.345420 Eh
Thermal correction to Enthalpy 0.346364 Eh
Thermal correction to Gibbs Free Energy 0.277100 Eh
Sum of electronic and zero-point Energies -900.991841 Eh
Sum of electronic and thermal Energies -900.973582 Eh
Sum of electronic and thermal Enthalpies -900.972638 Eh
Sum of electronic and thermal Free Energies -901.041902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0312 -1.2397 0.7310 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1327 -112.2207 -124.4999 10.8453 -6.0528 0.8803

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