GENERAL INFO

Title: 000251682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.431606034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9819 -3.9729 0.4290 4.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5558 -74.8691 -81.6229 -12.8155 2.2602 -1.0330

JOB |

Energies

Energy Value Units
SCF Done: -557.431612840 Eh
Zero-point correction 0.234660 Eh
Thermal correction to Energy 0.247823 Eh
Thermal correction to Enthalpy 0.248767 Eh
Thermal correction to Gibbs Free Energy 0.194640 Eh
Sum of electronic and zero-point Energies -557.196953 Eh
Sum of electronic and thermal Energies -557.183790 Eh
Sum of electronic and thermal Enthalpies -557.182846 Eh
Sum of electronic and thermal Free Energies -557.236973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9044 3.9947 0.3961 4.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1051 -75.4687 -81.6339 -12.8311 -2.2576 0.9158

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