GENERAL INFO

Title: 000266067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.787322306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 1.6065 3.1304 3.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3650 -106.0462 -100.2817 9.3950 2.3001 3.4485

JOB |

Energies

Energy Value Units
SCF Done: -784.787316829 Eh
Zero-point correction 0.264446 Eh
Thermal correction to Energy 0.280558 Eh
Thermal correction to Enthalpy 0.281502 Eh
Thermal correction to Gibbs Free Energy 0.219219 Eh
Sum of electronic and zero-point Energies -784.522871 Eh
Sum of electronic and thermal Energies -784.506759 Eh
Sum of electronic and thermal Enthalpies -784.505814 Eh
Sum of electronic and thermal Free Energies -784.568098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9890 0.1926 3.5392 3.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8881 -107.8129 -98.8894 7.4761 5.7416 -0.1152

Report data Creative Commons License
This HTML file Creative Commons License