GENERAL INFO

Title: 000251142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155260
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: -784.787027727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 0.2634 0.0049 0.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1258 -92.4053 -105.9124 3.2863 2.6917 5.7928

JOB |

Energies

Energy Value Units
SCF Done: -784.787031795 Eh
Zero-point correction 0.264120 Eh
Thermal correction to Energy 0.280350 Eh
Thermal correction to Enthalpy 0.281294 Eh
Thermal correction to Gibbs Free Energy 0.218210 Eh
Sum of electronic and zero-point Energies -784.522912 Eh
Sum of electronic and thermal Energies -784.506682 Eh
Sum of electronic and thermal Enthalpies -784.505737 Eh
Sum of electronic and thermal Free Energies -784.568822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -0.2355 0.0521 0.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6221 -91.2553 -107.4766 -3.9321 -1.8778 3.2178

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