GENERAL INFO

Title: 000278441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176979
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: -783.565132792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3379 -4.4453 -2.6059 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9171 -105.3609 -104.3760 14.2765 9.0459 4.6550

JOB |

Energies

Energy Value Units
SCF Done: -783.565121323 Eh
Zero-point correction 0.239887 Eh
Thermal correction to Energy 0.256115 Eh
Thermal correction to Enthalpy 0.257060 Eh
Thermal correction to Gibbs Free Energy 0.193851 Eh
Sum of electronic and zero-point Energies -783.325234 Eh
Sum of electronic and thermal Energies -783.309006 Eh
Sum of electronic and thermal Enthalpies -783.308062 Eh
Sum of electronic and thermal Free Energies -783.371271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 -5.2772 -0.6978 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9242 -111.0245 -107.4907 11.3922 4.0736 3.6104

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