GENERAL INFO

Title: 000247044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151252
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: -670.386093547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4370 0.6304 -0.1730 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4440 -75.1657 -99.9457 -1.7684 1.3869 -3.2645

JOB |

Energies

Energy Value Units
SCF Done: -670.386095837 Eh
Zero-point correction 0.232745 Eh
Thermal correction to Energy 0.246137 Eh
Thermal correction to Enthalpy 0.247081 Eh
Thermal correction to Gibbs Free Energy 0.193456 Eh
Sum of electronic and zero-point Energies -670.153351 Eh
Sum of electronic and thermal Energies -670.139959 Eh
Sum of electronic and thermal Enthalpies -670.139014 Eh
Sum of electronic and thermal Free Energies -670.192640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4343 -0.6638 -0.0012 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1861 -74.6189 -100.4236 1.9853 0.0008 -0.0096

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