GENERAL INFO

Title: 000249976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.040124334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3048 -0.5038 -1.0507 1.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2611 -102.7438 -106.6157 3.8123 0.1757 -0.4839

JOB |

Energies

Energy Value Units
SCF Done: -750.040074300 Eh
Zero-point correction 0.308951 Eh
Thermal correction to Energy 0.326153 Eh
Thermal correction to Enthalpy 0.327097 Eh
Thermal correction to Gibbs Free Energy 0.262844 Eh
Sum of electronic and zero-point Energies -749.731123 Eh
Sum of electronic and thermal Energies -749.713922 Eh
Sum of electronic and thermal Enthalpies -749.712978 Eh
Sum of electronic and thermal Free Energies -749.777231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 0.9521 -0.8579 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0240 -103.9936 -105.8590 2.8653 1.4690 1.6042

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