GENERAL INFO

Title: 000283505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178458
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: -784.783412313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3566 1.1135 -0.3625 5.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5492 -96.2560 -103.6911 6.1667 2.9872 1.4867

JOB |

Energies

Energy Value Units
SCF Done: -784.783493497 Eh
Zero-point correction 0.264022 Eh
Thermal correction to Energy 0.280216 Eh
Thermal correction to Enthalpy 0.281161 Eh
Thermal correction to Gibbs Free Energy 0.217732 Eh
Sum of electronic and zero-point Energies -784.519472 Eh
Sum of electronic and thermal Energies -784.503277 Eh
Sum of electronic and thermal Enthalpies -784.502333 Eh
Sum of electronic and thermal Free Energies -784.565761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3334 0.9740 -0.8200 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7404 -96.0692 -104.1234 6.6409 1.8729 -0.8631

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