GENERAL INFO

Title: 000222718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132452
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: -784.782788199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4492 3.7215 -2.0558 4.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7143 -110.6465 -94.1571 -4.5488 -0.9395 6.0413

JOB |

Energies

Energy Value Units
SCF Done: -784.782818476 Eh
Zero-point correction 0.264512 Eh
Thermal correction to Energy 0.280384 Eh
Thermal correction to Enthalpy 0.281328 Eh
Thermal correction to Gibbs Free Energy 0.217879 Eh
Sum of electronic and zero-point Energies -784.518306 Eh
Sum of electronic and thermal Energies -784.502434 Eh
Sum of electronic and thermal Enthalpies -784.501490 Eh
Sum of electronic and thermal Free Energies -784.564940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8561 3.0769 2.5387 4.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5898 -106.8520 -96.2757 3.7028 0.7664 -7.8044

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