GENERAL INFO

Title: 000045949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.503726048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.3290 -0.1958 0.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4866 -119.0470 -126.1195 9.6370 3.1119 -0.6389

JOB |

Energies

Energy Value Units
SCF Done: -902.503746194 Eh
Zero-point correction 0.346876 Eh
Thermal correction to Energy 0.366906 Eh
Thermal correction to Enthalpy 0.367850 Eh
Thermal correction to Gibbs Free Energy 0.295908 Eh
Sum of electronic and zero-point Energies -902.156870 Eh
Sum of electronic and thermal Energies -902.136840 Eh
Sum of electronic and thermal Enthalpies -902.135896 Eh
Sum of electronic and thermal Free Energies -902.207838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0926 -0.3459 -0.1597 0.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0939 -118.4971 -125.9735 9.8787 1.7972 -1.5768

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