GENERAL INFO

Title: 000238566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145396
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: -403.871830706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2551 -1.6917 0.3752 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6523 -57.1010 -56.5303 1.3195 1.7165 -3.6139

JOB |

Energies

Energy Value Units
SCF Done: -403.871827177 Eh
Zero-point correction 0.188491 Eh
Thermal correction to Energy 0.198578 Eh
Thermal correction to Enthalpy 0.199522 Eh
Thermal correction to Gibbs Free Energy 0.152530 Eh
Sum of electronic and zero-point Energies -403.683337 Eh
Sum of electronic and thermal Energies -403.673249 Eh
Sum of electronic and thermal Enthalpies -403.672305 Eh
Sum of electronic and thermal Free Energies -403.719297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1000 -1.8156 -0.2682 2.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8230 -56.4177 -56.7215 -2.4356 2.4052 3.2831

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