GENERAL INFO

Title: 000284394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179975
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: -670.322020167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8859 -2.0893 1.9462 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5561 -88.4855 -97.4834 -0.0085 2.0302 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -670.322006678 Eh
Zero-point correction 0.230805 Eh
Thermal correction to Energy 0.244513 Eh
Thermal correction to Enthalpy 0.245457 Eh
Thermal correction to Gibbs Free Energy 0.189436 Eh
Sum of electronic and zero-point Energies -670.091201 Eh
Sum of electronic and thermal Energies -670.077494 Eh
Sum of electronic and thermal Enthalpies -670.076550 Eh
Sum of electronic and thermal Free Energies -670.132570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8508 -2.2420 1.7850 2.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5118 -88.2759 -97.5871 -0.6186 1.4485 1.5488

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