GENERAL INFO

Title: 000228174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.759662434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 -2.9186 2.2016 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0351 -56.6224 -56.9123 -0.0603 1.6846 2.2875

JOB |

Energies

Energy Value Units
SCF Done: -402.759649358 Eh
Zero-point correction 0.165654 Eh
Thermal correction to Energy 0.176260 Eh
Thermal correction to Enthalpy 0.177204 Eh
Thermal correction to Gibbs Free Energy 0.128658 Eh
Sum of electronic and zero-point Energies -402.593995 Eh
Sum of electronic and thermal Energies -402.583389 Eh
Sum of electronic and thermal Enthalpies -402.582445 Eh
Sum of electronic and thermal Free Energies -402.630991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 -3.5781 -0.7445 3.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1364 -58.7372 -54.3788 -1.0012 1.4504 -0.0937

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