GENERAL INFO

Title: 000234794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137933
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: -784.779329178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8615 -1.5276 -1.7673 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3101 -100.7781 -109.9883 -2.2589 1.2241 -2.7966

JOB |

Energies

Energy Value Units
SCF Done: -784.779331173 Eh
Zero-point correction 0.262581 Eh
Thermal correction to Energy 0.279494 Eh
Thermal correction to Enthalpy 0.280439 Eh
Thermal correction to Gibbs Free Energy 0.215030 Eh
Sum of electronic and zero-point Energies -784.516750 Eh
Sum of electronic and thermal Energies -784.499837 Eh
Sum of electronic and thermal Enthalpies -784.498892 Eh
Sum of electronic and thermal Free Energies -784.564301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 -2.4744 1.6713 2.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2146 -91.0344 -109.1670 8.9725 -2.5691 2.6451

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