GENERAL INFO

Title: 000238777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145214
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: -784.717955215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 -0.8514 0.2894 3.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7668 -100.9814 -104.5977 9.3537 -4.2747 -7.0967

JOB |

Energies

Energy Value Units
SCF Done: -784.717917962 Eh
Zero-point correction 0.261205 Eh
Thermal correction to Energy 0.277221 Eh
Thermal correction to Enthalpy 0.278165 Eh
Thermal correction to Gibbs Free Energy 0.216595 Eh
Sum of electronic and zero-point Energies -784.456713 Eh
Sum of electronic and thermal Energies -784.440697 Eh
Sum of electronic and thermal Enthalpies -784.439753 Eh
Sum of electronic and thermal Free Energies -784.501323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4089 -0.9586 0.2305 3.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9415 -95.5734 -109.4372 -10.7311 1.8327 2.3534

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