GENERAL INFO

Title: 000020118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -750.054644601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 2.6795 1.4042 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6494 -109.5491 -102.0558 2.4378 3.3157 -0.4507

JOB |

Energies

Energy Value Units
SCF Done: -750.054554118 Eh
Zero-point correction 0.310719 Eh
Thermal correction to Energy 0.327474 Eh
Thermal correction to Enthalpy 0.328418 Eh
Thermal correction to Gibbs Free Energy 0.261758 Eh
Sum of electronic and zero-point Energies -749.743835 Eh
Sum of electronic and thermal Energies -749.727080 Eh
Sum of electronic and thermal Enthalpies -749.726136 Eh
Sum of electronic and thermal Free Energies -749.792796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2865 0.6205 -2.9208 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8687 -104.5445 -106.2878 1.0039 3.7877 3.5183

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