GENERAL INFO

Title: 000156042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.030592054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7901 -3.6032 -0.0094 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6041 -105.9745 -92.4399 0.6626 -0.9790 -1.6323

JOB |

Energies

Energy Value Units
SCF Done: -711.030585124 Eh
Zero-point correction 0.297884 Eh
Thermal correction to Energy 0.313031 Eh
Thermal correction to Enthalpy 0.313976 Eh
Thermal correction to Gibbs Free Energy 0.256635 Eh
Sum of electronic and zero-point Energies -710.732701 Eh
Sum of electronic and thermal Energies -710.717554 Eh
Sum of electronic and thermal Enthalpies -710.716610 Eh
Sum of electronic and thermal Free Energies -710.773950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8090 -3.5949 -0.1739 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6703 -105.9501 -92.6054 0.4577 -0.9570 -2.1699

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