GENERAL INFO

Title: 000231313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140182
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: -403.935475297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7656 -0.5881 -0.0936 0.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9728 -54.8437 -55.4867 -2.4590 -0.5702 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -403.935488491 Eh
Zero-point correction 0.189837 Eh
Thermal correction to Energy 0.199702 Eh
Thermal correction to Enthalpy 0.200646 Eh
Thermal correction to Gibbs Free Energy 0.155458 Eh
Sum of electronic and zero-point Energies -403.745651 Eh
Sum of electronic and thermal Energies -403.735786 Eh
Sum of electronic and thermal Enthalpies -403.734842 Eh
Sum of electronic and thermal Free Energies -403.780030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 0.5692 -0.0927 0.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8289 -54.9694 -55.4805 -2.3884 0.6072 -0.0641

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