GENERAL INFO

Title: 000100336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 2
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: -901.367733056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7630 -4.9860 -0.2392 7.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9450 -125.2019 -123.1507 -17.8070 1.0891 0.3427

JOB |

Energies

Energy Value Units
SCF Done: -901.367712305 Eh
Zero-point correction 0.330714 Eh
Thermal correction to Energy 0.347721 Eh
Thermal correction to Enthalpy 0.348666 Eh
Thermal correction to Gibbs Free Energy 0.286509 Eh
Sum of electronic and zero-point Energies -901.036998 Eh
Sum of electronic and thermal Energies -901.019991 Eh
Sum of electronic and thermal Enthalpies -901.019047 Eh
Sum of electronic and thermal Free Energies -901.081203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7146 -5.0422 -0.2213 7.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1109 -125.6414 -123.1628 -17.9239 0.8878 0.4242

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