GENERAL INFO

Title: 000292687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180957
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: -784.758498448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3978 4.7198 1.3630 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5764 -102.5402 -105.4083 4.2973 5.2709 2.2510

JOB |

Energies

Energy Value Units
SCF Done: -784.758489432 Eh
Zero-point correction 0.263846 Eh
Thermal correction to Energy 0.279900 Eh
Thermal correction to Enthalpy 0.280844 Eh
Thermal correction to Gibbs Free Energy 0.219214 Eh
Sum of electronic and zero-point Energies -784.494643 Eh
Sum of electronic and thermal Energies -784.478590 Eh
Sum of electronic and thermal Enthalpies -784.477645 Eh
Sum of electronic and thermal Free Energies -784.539276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3784 -4.9149 0.2622 5.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1314 -101.1872 -106.5542 -5.3472 -3.7763 1.3151

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