GENERAL INFO

Title: 000259396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.323647820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 -1.8156 -2.4797 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8780 -98.2514 -89.3487 2.6407 0.7668 3.7911

JOB |

Energies

Energy Value Units
SCF Done: -670.323662356 Eh
Zero-point correction 0.230552 Eh
Thermal correction to Energy 0.243553 Eh
Thermal correction to Enthalpy 0.244497 Eh
Thermal correction to Gibbs Free Energy 0.189883 Eh
Sum of electronic and zero-point Energies -670.093110 Eh
Sum of electronic and thermal Energies -670.080110 Eh
Sum of electronic and thermal Enthalpies -670.079165 Eh
Sum of electronic and thermal Free Energies -670.133779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3263 3.0502 -0.3879 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8149 -88.0860 -99.4578 -2.2000 1.4655 1.8397

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