GENERAL INFO

Title: 000230727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.927701902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2303 -3.2945 -1.5110 3.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5846 -94.6360 -87.1800 6.6945 2.0206 -3.6402

JOB |

Energies

Energy Value Units
SCF Done: -635.927724815 Eh
Zero-point correction 0.291410 Eh
Thermal correction to Energy 0.307623 Eh
Thermal correction to Enthalpy 0.308567 Eh
Thermal correction to Gibbs Free Energy 0.246020 Eh
Sum of electronic and zero-point Energies -635.636315 Eh
Sum of electronic and thermal Energies -635.620102 Eh
Sum of electronic and thermal Enthalpies -635.619158 Eh
Sum of electronic and thermal Free Energies -635.681705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1810 -3.6379 0.1539 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9379 -94.7577 -86.3313 5.3234 -1.7429 0.4310

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