GENERAL INFO

Title: 000236590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO
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: -403.937428711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3735 0.1004 -0.1430 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8755 -56.3000 -55.5080 0.2425 -0.9510 -0.0907

JOB |

Energies

Energy Value Units
SCF Done: -403.937419877 Eh
Zero-point correction 0.191081 Eh
Thermal correction to Energy 0.200420 Eh
Thermal correction to Enthalpy 0.201365 Eh
Thermal correction to Gibbs Free Energy 0.157142 Eh
Sum of electronic and zero-point Energies -403.746339 Eh
Sum of electronic and thermal Energies -403.737000 Eh
Sum of electronic and thermal Enthalpies -403.736055 Eh
Sum of electronic and thermal Free Energies -403.780278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3708 -0.1112 0.1601 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9088 -56.3133 -55.5225 -0.2339 0.8964 -0.0655

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