GENERAL INFO

Title: 000210785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.033198349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -3.2813 -2.5287 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3978 -116.0134 -114.9256 5.0975 -3.6813 1.3796

JOB |

Energies

Energy Value Units
SCF Done: -863.033162679 Eh
Zero-point correction 0.305076 Eh
Thermal correction to Energy 0.322373 Eh
Thermal correction to Enthalpy 0.323317 Eh
Thermal correction to Gibbs Free Energy 0.257979 Eh
Sum of electronic and zero-point Energies -862.728087 Eh
Sum of electronic and thermal Energies -862.710790 Eh
Sum of electronic and thermal Enthalpies -862.709845 Eh
Sum of electronic and thermal Free Energies -862.775184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0769 3.5864 -2.0745 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8293 -115.9610 -115.4691 4.4439 4.2784 -1.7805

Report data Creative Commons License
This HTML file Creative Commons License