GENERAL INFO

Title: 000277035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174323
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: -783.559373433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3947 -0.8957 -0.5655 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5105 -97.8783 -108.2409 -13.1701 -1.9880 1.4749

JOB |

Energies

Energy Value Units
SCF Done: -783.559367522 Eh
Zero-point correction 0.241546 Eh
Thermal correction to Energy 0.256435 Eh
Thermal correction to Enthalpy 0.257379 Eh
Thermal correction to Gibbs Free Energy 0.198684 Eh
Sum of electronic and zero-point Energies -783.317821 Eh
Sum of electronic and thermal Energies -783.302933 Eh
Sum of electronic and thermal Enthalpies -783.301989 Eh
Sum of electronic and thermal Free Energies -783.360684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4073 0.8543 0.5536 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3348 -98.2047 -108.2674 12.9576 1.8228 1.3972

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