GENERAL INFO

Title: 000247984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150861
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: -404.013345179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1590 1.8044 0.7439 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3938 -56.2515 -54.2963 -6.6601 -3.8902 0.2634

JOB |

Energies

Energy Value Units
SCF Done: -404.013342107 Eh
Zero-point correction 0.190627 Eh
Thermal correction to Energy 0.200438 Eh
Thermal correction to Enthalpy 0.201382 Eh
Thermal correction to Gibbs Free Energy 0.156501 Eh
Sum of electronic and zero-point Energies -403.822716 Eh
Sum of electronic and thermal Energies -403.812904 Eh
Sum of electronic and thermal Enthalpies -403.811960 Eh
Sum of electronic and thermal Free Energies -403.856841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8601 -2.4795 0.2452 4.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7056 -58.1333 -54.8045 -8.4542 1.0309 -0.6086

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