GENERAL INFO

Title: 000283075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.904367867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0609 0.3386 1.4769 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2202 -99.1148 -116.7540 -6.2146 -7.9808 -5.0966

JOB |

Energies

Energy Value Units
SCF Done: -786.904363962 Eh
Zero-point correction 0.297476 Eh
Thermal correction to Energy 0.311704 Eh
Thermal correction to Enthalpy 0.312648 Eh
Thermal correction to Gibbs Free Energy 0.257738 Eh
Sum of electronic and zero-point Energies -786.606888 Eh
Sum of electronic and thermal Energies -786.592660 Eh
Sum of electronic and thermal Enthalpies -786.591716 Eh
Sum of electronic and thermal Free Energies -786.646626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0308 -0.3570 1.5139 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2867 -99.2346 -117.0352 -6.2391 7.6462 5.2482

Report data Creative Commons License
This HTML file Creative Commons License