GENERAL INFO

Title: 000254158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.955100569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7746 1.5176 -1.5325 5.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
2.7143 -85.2593 -103.4859 3.4437 -4.8540 9.3157

JOB |

Energies

Energy Value Units
SCF Done: -783.955091737 Eh
Zero-point correction 0.254212 Eh
Thermal correction to Energy 0.269969 Eh
Thermal correction to Enthalpy 0.270913 Eh
Thermal correction to Gibbs Free Energy 0.208038 Eh
Sum of electronic and zero-point Energies -783.700879 Eh
Sum of electronic and thermal Energies -783.685123 Eh
Sum of electronic and thermal Enthalpies -783.684179 Eh
Sum of electronic and thermal Free Energies -783.747054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9942 1.4553 -1.7187 4.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2630 -83.1750 -105.4565 3.4456 -4.9306 6.7685

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