GENERAL INFO

Title: 000046216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.823774537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0716 -0.6405 -0.6636 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6147 -80.4716 -86.2500 4.4149 4.8189 1.5811

JOB |

Energies

Energy Value Units
SCF Done: -597.823785912 Eh
Zero-point correction 0.285537 Eh
Thermal correction to Energy 0.300820 Eh
Thermal correction to Enthalpy 0.301764 Eh
Thermal correction to Gibbs Free Energy 0.242235 Eh
Sum of electronic and zero-point Energies -597.538249 Eh
Sum of electronic and thermal Energies -597.522966 Eh
Sum of electronic and thermal Enthalpies -597.522021 Eh
Sum of electronic and thermal Free Energies -597.581551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0624 0.8025 -0.5109 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7310 -80.0645 -86.6963 4.1672 -4.4735 -1.4054

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