GENERAL INFO

Title: 000069171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -635.894565000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8636 -1.2418 -0.4850 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0980 -82.9655 -93.5392 -7.8974 -2.8237 2.7777

JOB |

Energies

Energy Value Units
SCF Done: -635.894568657 Eh
Zero-point correction 0.291506 Eh
Thermal correction to Energy 0.307645 Eh
Thermal correction to Enthalpy 0.308589 Eh
Thermal correction to Gibbs Free Energy 0.246857 Eh
Sum of electronic and zero-point Energies -635.603063 Eh
Sum of electronic and thermal Energies -635.586923 Eh
Sum of electronic and thermal Enthalpies -635.585979 Eh
Sum of electronic and thermal Free Energies -635.647712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8514 -1.3063 -0.5126 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3318 -83.0142 -93.6137 -8.2878 -2.9532 2.6305

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