GENERAL INFO

Title: 000239582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.713428754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2049 3.4216 -1.6643 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7208 -93.5392 -90.6826 -3.3298 6.1031 -4.3311

JOB |

Energies

Energy Value Units
SCF Done: -634.713431111 Eh
Zero-point correction 0.269414 Eh
Thermal correction to Energy 0.284950 Eh
Thermal correction to Enthalpy 0.285894 Eh
Thermal correction to Gibbs Free Energy 0.223364 Eh
Sum of electronic and zero-point Energies -634.444017 Eh
Sum of electronic and thermal Energies -634.428481 Eh
Sum of electronic and thermal Enthalpies -634.427537 Eh
Sum of electronic and thermal Free Energies -634.490067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1474 3.4431 -1.6256 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6182 -93.8164 -90.7913 -2.1215 5.9264 -4.0869

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