GENERAL INFO

Title: 000102758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81798
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: -635.878217872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 -1.5153 0.1226 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4075 -90.6722 -93.6945 -2.5639 -1.3346 1.8010

JOB |

Energies

Energy Value Units
SCF Done: -635.878182324 Eh
Zero-point correction 0.291801 Eh
Thermal correction to Energy 0.306910 Eh
Thermal correction to Enthalpy 0.307854 Eh
Thermal correction to Gibbs Free Energy 0.249824 Eh
Sum of electronic and zero-point Energies -635.586381 Eh
Sum of electronic and thermal Energies -635.571273 Eh
Sum of electronic and thermal Enthalpies -635.570328 Eh
Sum of electronic and thermal Free Energies -635.628358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6793 0.6187 -1.3941 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3526 -91.4339 -92.8381 2.6716 -1.7434 -2.2929

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