GENERAL INFO

Title: 000274868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169529
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: -671.596728053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 1.3130 0.3408 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1462 -92.0217 -97.0351 -10.1065 -0.2605 -1.4446

JOB |

Energies

Energy Value Units
SCF Done: -671.596789133 Eh
Zero-point correction 0.256228 Eh
Thermal correction to Energy 0.269561 Eh
Thermal correction to Enthalpy 0.270505 Eh
Thermal correction to Gibbs Free Energy 0.216550 Eh
Sum of electronic and zero-point Energies -671.340561 Eh
Sum of electronic and thermal Energies -671.327228 Eh
Sum of electronic and thermal Enthalpies -671.326284 Eh
Sum of electronic and thermal Free Energies -671.380239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1167 -1.4769 0.3895 1.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1434 -94.5573 -97.1889 -8.7831 0.5685 1.3593

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