GENERAL INFO

Title: 000211862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -711.983881620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2757 -1.1434 -0.1738 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3144 -102.8279 -94.0432 0.7667 -3.5737 -2.0576

JOB |

Energies

Energy Value Units
SCF Done: -711.983890202 Eh
Zero-point correction 0.302888 Eh
Thermal correction to Energy 0.319881 Eh
Thermal correction to Enthalpy 0.320825 Eh
Thermal correction to Gibbs Free Energy 0.255284 Eh
Sum of electronic and zero-point Energies -711.681002 Eh
Sum of electronic and thermal Energies -711.664009 Eh
Sum of electronic and thermal Enthalpies -711.663065 Eh
Sum of electronic and thermal Free Energies -711.728606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 -1.1191 0.5635 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7165 -100.0995 -96.5480 -2.1737 -2.8165 4.7561

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