GENERAL INFO

Title: 000280183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174851
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: -402.782784108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2383 0.8499 -3.6508 3.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3849 -53.9244 -55.2935 -2.9539 9.8739 -1.8690

JOB |

Energies

Energy Value Units
SCF Done: -402.782767347 Eh
Zero-point correction 0.170338 Eh
Thermal correction to Energy 0.178799 Eh
Thermal correction to Enthalpy 0.179743 Eh
Thermal correction to Gibbs Free Energy 0.137005 Eh
Sum of electronic and zero-point Energies -402.612430 Eh
Sum of electronic and thermal Energies -402.603969 Eh
Sum of electronic and thermal Enthalpies -402.603025 Eh
Sum of electronic and thermal Free Energies -402.645762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 3.7023 -0.2316 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0708 -52.8110 -54.9569 -10.5049 0.6637 -0.1435

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