GENERAL INFO

Title: 000166449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.781951643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6255 2.1384 -1.0869 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2659 -87.9557 -110.9074 0.9240 -5.1545 1.9553

JOB |

Energies

Energy Value Units
SCF Done: -784.781953401 Eh
Zero-point correction 0.262578 Eh
Thermal correction to Energy 0.279468 Eh
Thermal correction to Enthalpy 0.280413 Eh
Thermal correction to Gibbs Free Energy 0.218789 Eh
Sum of electronic and zero-point Energies -784.519376 Eh
Sum of electronic and thermal Energies -784.502485 Eh
Sum of electronic and thermal Enthalpies -784.501541 Eh
Sum of electronic and thermal Free Energies -784.563165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6240 2.0863 1.1855 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5816 -87.9243 -111.2263 -0.3134 -4.9031 -1.1730

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