GENERAL INFO

Title: 000289338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183467
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: -784.800806398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1538 -2.7166 3.8842 5.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9664 -99.2121 -106.0299 1.5009 -6.3349 -4.0341

JOB |

Energies

Energy Value Units
SCF Done: -784.800814425 Eh
Zero-point correction 0.262821 Eh
Thermal correction to Energy 0.279244 Eh
Thermal correction to Enthalpy 0.280188 Eh
Thermal correction to Gibbs Free Energy 0.218720 Eh
Sum of electronic and zero-point Energies -784.537993 Eh
Sum of electronic and thermal Energies -784.521570 Eh
Sum of electronic and thermal Enthalpies -784.520626 Eh
Sum of electronic and thermal Free Energies -784.582095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1053 4.0240 2.5655 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6470 -96.1221 -109.1910 4.6966 3.2208 0.9249

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