GENERAL INFO

Title: 000253811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158034
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: -784.799981996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 0.0958 -2.0471 2.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0944 -103.0112 -102.6600 1.9822 -3.8213 3.2695

JOB |

Energies

Energy Value Units
SCF Done: -784.799974679 Eh
Zero-point correction 0.262513 Eh
Thermal correction to Energy 0.279379 Eh
Thermal correction to Enthalpy 0.280324 Eh
Thermal correction to Gibbs Free Energy 0.214904 Eh
Sum of electronic and zero-point Energies -784.537461 Eh
Sum of electronic and thermal Energies -784.520595 Eh
Sum of electronic and thermal Enthalpies -784.519651 Eh
Sum of electronic and thermal Free Energies -784.585071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -0.8922 -1.8457 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0590 -100.1365 -105.4096 -0.6777 -4.1585 2.1643

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