GENERAL INFO

Title: 000266628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.270906378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5928 -0.1882 -2.5839 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0433 -113.7877 -129.4399 -13.7805 4.8011 -0.3855

JOB |

Energies

Energy Value Units
SCF Done: -864.271028698 Eh
Zero-point correction 0.326415 Eh
Thermal correction to Energy 0.345721 Eh
Thermal correction to Enthalpy 0.346665 Eh
Thermal correction to Gibbs Free Energy 0.277791 Eh
Sum of electronic and zero-point Energies -863.944613 Eh
Sum of electronic and thermal Energies -863.925308 Eh
Sum of electronic and thermal Enthalpies -863.924364 Eh
Sum of electronic and thermal Free Energies -863.993238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2284 2.5733 1.3569 3.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1921 -127.5100 -121.8236 4.9843 -6.6515 -4.7382

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