GENERAL INFO

Title: 000260799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.625570486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7628 -1.7362 1.0500 7.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4321 -104.3664 -107.6664 -18.6221 7.1742 -0.6219

JOB |

Energies

Energy Value Units
SCF Done: -821.625600185 Eh
Zero-point correction 0.248172 Eh
Thermal correction to Energy 0.263873 Eh
Thermal correction to Enthalpy 0.264817 Eh
Thermal correction to Gibbs Free Energy 0.202578 Eh
Sum of electronic and zero-point Energies -821.377428 Eh
Sum of electronic and thermal Energies -821.361727 Eh
Sum of electronic and thermal Enthalpies -821.360783 Eh
Sum of electronic and thermal Free Energies -821.423022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8196 1.8278 0.0513 7.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9780 -103.3123 -107.7288 19.0707 1.0427 -0.6476

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