GENERAL INFO

Title: 000247342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150069
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: -670.310671222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2962 0.1891 0.0966 0.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0511 -79.6133 -93.4108 -0.7828 -4.9245 1.7828

JOB |

Energies

Energy Value Units
SCF Done: -670.310646780 Eh
Zero-point correction 0.230134 Eh
Thermal correction to Energy 0.244198 Eh
Thermal correction to Enthalpy 0.245142 Eh
Thermal correction to Gibbs Free Energy 0.188164 Eh
Sum of electronic and zero-point Energies -670.080513 Eh
Sum of electronic and thermal Energies -670.066449 Eh
Sum of electronic and thermal Enthalpies -670.065504 Eh
Sum of electronic and thermal Free Energies -670.122482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -0.1930 0.0907 0.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4670 -79.2882 -94.3339 -1.4073 3.8291 0.4503

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