GENERAL INFO

Title: 000295970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.889281787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 1.3678 -1.4087 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9037 -47.7602 -47.9121 5.3236 0.0112 -2.1082

JOB |

Energies

Energy Value Units
SCF Done: -365.889270250 Eh
Zero-point correction 0.185742 Eh
Thermal correction to Energy 0.194622 Eh
Thermal correction to Enthalpy 0.195566 Eh
Thermal correction to Gibbs Free Energy 0.152183 Eh
Sum of electronic and zero-point Energies -365.703529 Eh
Sum of electronic and thermal Energies -365.694648 Eh
Sum of electronic and thermal Enthalpies -365.693704 Eh
Sum of electronic and thermal Free Energies -365.737087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9296 -1.6277 -0.9036 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8244 -47.9514 -49.0192 5.8794 -1.1175 1.3483

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