GENERAL INFO

Title: 000260919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158783
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: -402.722171685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8158 -1.7119 3.1792 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4414 -60.1741 -56.2250 6.6587 -3.4203 -1.6056

JOB |

Energies

Energy Value Units
SCF Done: -402.722182800 Eh
Zero-point correction 0.164100 Eh
Thermal correction to Energy 0.174752 Eh
Thermal correction to Enthalpy 0.175697 Eh
Thermal correction to Gibbs Free Energy 0.128376 Eh
Sum of electronic and zero-point Energies -402.558083 Eh
Sum of electronic and thermal Energies -402.547430 Eh
Sum of electronic and thermal Enthalpies -402.546486 Eh
Sum of electronic and thermal Free Energies -402.593807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 -2.0626 3.0930 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2658 -62.0108 -56.3872 6.1353 -3.7594 -1.0938

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