GENERAL INFO

Title: 000216645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.831253481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8119 1.5008 0.9929 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4504 -80.4532 -92.7449 3.0140 -9.8599 0.1334

JOB |

Energies

Energy Value Units
SCF Done: -597.831264631 Eh
Zero-point correction 0.285999 Eh
Thermal correction to Energy 0.301783 Eh
Thermal correction to Enthalpy 0.302727 Eh
Thermal correction to Gibbs Free Energy 0.240924 Eh
Sum of electronic and zero-point Energies -597.545265 Eh
Sum of electronic and thermal Energies -597.529481 Eh
Sum of electronic and thermal Enthalpies -597.528537 Eh
Sum of electronic and thermal Free Energies -597.590341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8220 -1.1935 -1.3413 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7480 -81.3144 -92.0792 -5.4223 9.1093 2.9669

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