GENERAL INFO

Title: 000231230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.868586543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 2.4564 3.9242 6.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4525 -101.0261 -112.9190 -2.0498 1.3469 -2.4541

JOB |

Energies

Energy Value Units
SCF Done: -748.868586934 Eh
Zero-point correction 0.287233 Eh
Thermal correction to Energy 0.304094 Eh
Thermal correction to Enthalpy 0.305038 Eh
Thermal correction to Gibbs Free Energy 0.239897 Eh
Sum of electronic and zero-point Energies -748.581354 Eh
Sum of electronic and thermal Energies -748.564493 Eh
Sum of electronic and thermal Enthalpies -748.563549 Eh
Sum of electronic and thermal Free Energies -748.628690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0575 -4.5425 -0.2866 6.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3784 -110.2095 -102.1738 -0.4880 -2.4980 3.4081

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