GENERAL INFO

Title: 000033363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.350219490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9477 0.1259 0.0035 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0351 -118.9325 -117.6830 10.7960 0.0880 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -827.350221688 Eh
Zero-point correction 0.341016 Eh
Thermal correction to Energy 0.360184 Eh
Thermal correction to Enthalpy 0.361128 Eh
Thermal correction to Gibbs Free Energy 0.290632 Eh
Sum of electronic and zero-point Energies -827.009205 Eh
Sum of electronic and thermal Energies -826.990037 Eh
Sum of electronic and thermal Enthalpies -826.989093 Eh
Sum of electronic and thermal Free Energies -827.059590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9449 0.1650 -0.0018 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2342 -119.3686 -117.6830 -10.2588 0.0128 0.0001

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