GENERAL INFO

Title: 000226796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143713
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: -784.788279510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -5.2767 0.1481 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6648 -98.3335 -110.7490 -1.9554 1.9339 -2.8223

JOB |

Energies

Energy Value Units
SCF Done: -784.788280573 Eh
Zero-point correction 0.264482 Eh
Thermal correction to Energy 0.280623 Eh
Thermal correction to Enthalpy 0.281567 Eh
Thermal correction to Gibbs Free Energy 0.219214 Eh
Sum of electronic and zero-point Energies -784.523798 Eh
Sum of electronic and thermal Energies -784.507657 Eh
Sum of electronic and thermal Enthalpies -784.506713 Eh
Sum of electronic and thermal Free Energies -784.569066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 5.2246 0.1591 5.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4851 -98.9439 -111.0803 1.2745 -1.0364 -1.8461

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