GENERAL INFO

Title: 000007051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -596.658659199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4375 -2.2624 -1.5736 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5474 -86.8441 -88.6756 -6.0013 1.0819 -3.4641

JOB |

Energies

Energy Value Units
SCF Done: -596.658672549 Eh
Zero-point correction 0.264204 Eh
Thermal correction to Energy 0.278584 Eh
Thermal correction to Enthalpy 0.279528 Eh
Thermal correction to Gibbs Free Energy 0.221829 Eh
Sum of electronic and zero-point Energies -596.394469 Eh
Sum of electronic and thermal Energies -596.380089 Eh
Sum of electronic and thermal Enthalpies -596.379145 Eh
Sum of electronic and thermal Free Energies -596.436843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4506 -2.1865 1.6505 4.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9527 -86.4629 -88.8955 6.4414 0.6192 3.5010

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