GENERAL INFO

Title: 000243376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.537709320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 -3.1138 -1.1428 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0044 -96.1875 -95.0891 10.5029 4.3062 -0.6948

JOB |

Energies

Energy Value Units
SCF Done: -671.537655683 Eh
Zero-point correction 0.256653 Eh
Thermal correction to Energy 0.269681 Eh
Thermal correction to Enthalpy 0.270625 Eh
Thermal correction to Gibbs Free Energy 0.216192 Eh
Sum of electronic and zero-point Energies -671.281003 Eh
Sum of electronic and thermal Energies -671.267975 Eh
Sum of electronic and thermal Enthalpies -671.267031 Eh
Sum of electronic and thermal Free Energies -671.321464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 -3.3417 0.0214 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6937 -97.9467 -94.7791 10.1668 0.0390 0.0053

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