GENERAL INFO

Title: 000268030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.193626451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0797 3.4771 4.5178 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1616 -127.1468 -129.3102 -18.3881 -11.8992 -1.7623

JOB |

Energies

Energy Value Units
SCF Done: -938.193585760 Eh
Zero-point correction 0.310166 Eh
Thermal correction to Energy 0.328531 Eh
Thermal correction to Enthalpy 0.329475 Eh
Thermal correction to Gibbs Free Energy 0.262211 Eh
Sum of electronic and zero-point Energies -937.883420 Eh
Sum of electronic and thermal Energies -937.865055 Eh
Sum of electronic and thermal Enthalpies -937.864110 Eh
Sum of electronic and thermal Free Energies -937.931375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 4.4835 -3.5008 5.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9221 -125.3248 -128.0611 20.6894 -6.8773 1.3846

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