GENERAL INFO

Title: 000241459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146494
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: -671.582263916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 0.5657 -0.1731 1.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4271 -85.8362 -96.8373 0.7458 0.8520 0.6598

JOB |

Energies

Energy Value Units
SCF Done: -671.582276204 Eh
Zero-point correction 0.255660 Eh
Thermal correction to Energy 0.269168 Eh
Thermal correction to Enthalpy 0.270112 Eh
Thermal correction to Gibbs Free Energy 0.216010 Eh
Sum of electronic and zero-point Energies -671.326616 Eh
Sum of electronic and thermal Energies -671.313108 Eh
Sum of electronic and thermal Enthalpies -671.312164 Eh
Sum of electronic and thermal Free Energies -671.366266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 0.5933 0.1862 1.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9738 -85.8324 -96.8187 -0.8117 0.9531 -0.5815

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