GENERAL INFO

Title: 000286705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185378
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: -711.992871585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0798 -0.1699 -2.5192 3.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1268 -104.4183 -101.4712 -2.7560 1.8544 -2.4477

JOB |

Energies

Energy Value Units
SCF Done: -711.992863753 Eh
Zero-point correction 0.304288 Eh
Thermal correction to Energy 0.320890 Eh
Thermal correction to Enthalpy 0.321834 Eh
Thermal correction to Gibbs Free Energy 0.258877 Eh
Sum of electronic and zero-point Energies -711.688575 Eh
Sum of electronic and thermal Energies -711.671974 Eh
Sum of electronic and thermal Enthalpies -711.671030 Eh
Sum of electronic and thermal Free Energies -711.733987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2801 -2.0892 0.8573 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6889 -99.4563 -105.8030 5.2140 0.1984 1.0630

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