GENERAL INFO

Title: 000094133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61978
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: -635.846650132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 0.6583 -0.0344 1.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7080 -92.5945 -87.0977 -0.4514 -1.5079 -2.2573

JOB |

Energies

Energy Value Units
SCF Done: -635.846630122 Eh
Zero-point correction 0.288878 Eh
Thermal correction to Energy 0.305415 Eh
Thermal correction to Enthalpy 0.306360 Eh
Thermal correction to Gibbs Free Energy 0.243444 Eh
Sum of electronic and zero-point Energies -635.557752 Eh
Sum of electronic and thermal Energies -635.541215 Eh
Sum of electronic and thermal Enthalpies -635.540271 Eh
Sum of electronic and thermal Free Energies -635.603186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9523 -0.6764 0.0404 1.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7001 -91.9529 -87.6690 -0.0958 1.4772 2.8297

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