GENERAL INFO

Title: 000219301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.615499907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 -0.0256 -1.1425 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4878 -95.1122 -113.6223 0.0653 3.3478 0.0808

JOB |

Energies

Energy Value Units
SCF Done: -783.615501854 Eh
Zero-point correction 0.243034 Eh
Thermal correction to Energy 0.257875 Eh
Thermal correction to Enthalpy 0.258819 Eh
Thermal correction to Gibbs Free Energy 0.198178 Eh
Sum of electronic and zero-point Energies -783.372468 Eh
Sum of electronic and thermal Energies -783.357627 Eh
Sum of electronic and thermal Enthalpies -783.356683 Eh
Sum of electronic and thermal Free Energies -783.417324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1741 -0.0029 1.1385 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8177 -95.1138 -113.6686 -0.0107 3.0925 0.0019

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