GENERAL INFO

Title: 000090410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57371
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: -635.889659712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5888 3.5179 -0.1349 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8664 -91.9569 -93.0133 -0.9145 -0.0611 -0.6848

JOB |

Energies

Energy Value Units
SCF Done: -635.889683096 Eh
Zero-point correction 0.290241 Eh
Thermal correction to Energy 0.306302 Eh
Thermal correction to Enthalpy 0.307246 Eh
Thermal correction to Gibbs Free Energy 0.246204 Eh
Sum of electronic and zero-point Energies -635.599442 Eh
Sum of electronic and thermal Energies -635.583381 Eh
Sum of electronic and thermal Enthalpies -635.582437 Eh
Sum of electronic and thermal Free Energies -635.643480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4687 3.5292 0.5515 3.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2573 -92.0090 -92.9141 -0.0114 -0.0857 0.5734

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