GENERAL INFO

Title: 000249537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153251
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: -634.725298469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1987 4.1194 -1.1710 4.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3157 -86.3298 -92.4920 -3.1409 2.2272 1.9128

JOB |

Energies

Energy Value Units
SCF Done: -634.725303228 Eh
Zero-point correction 0.271836 Eh
Thermal correction to Energy 0.285935 Eh
Thermal correction to Enthalpy 0.286880 Eh
Thermal correction to Gibbs Free Energy 0.230004 Eh
Sum of electronic and zero-point Energies -634.453467 Eh
Sum of electronic and thermal Energies -634.439368 Eh
Sum of electronic and thermal Enthalpies -634.438424 Eh
Sum of electronic and thermal Free Energies -634.495300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 4.1173 1.1910 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0760 -86.4217 -92.8363 2.4852 1.8361 -2.3953

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