GENERAL INFO

Title: 000007029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3152
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: -635.878316274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5449 2.8585 0.4875 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2162 -95.9234 -91.7639 0.1321 1.4031 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -635.878312403 Eh
Zero-point correction 0.290238 Eh
Thermal correction to Energy 0.306460 Eh
Thermal correction to Enthalpy 0.307404 Eh
Thermal correction to Gibbs Free Energy 0.245599 Eh
Sum of electronic and zero-point Energies -635.588075 Eh
Sum of electronic and thermal Energies -635.571852 Eh
Sum of electronic and thermal Enthalpies -635.570908 Eh
Sum of electronic and thermal Free Energies -635.632714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 -2.8220 -0.5853 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4653 -96.0063 -91.6374 0.9782 -1.3343 0.8040

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