GENERAL INFO

Title: 000271971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.151380133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 -1.2262 -0.2055 1.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5861 -56.1879 -58.9389 3.4873 4.9968 -0.7703

JOB |

Energies

Energy Value Units
SCF Done: -405.151390204 Eh
Zero-point correction 0.214129 Eh
Thermal correction to Energy 0.223983 Eh
Thermal correction to Enthalpy 0.224927 Eh
Thermal correction to Gibbs Free Energy 0.179695 Eh
Sum of electronic and zero-point Energies -404.937261 Eh
Sum of electronic and thermal Energies -404.927407 Eh
Sum of electronic and thermal Enthalpies -404.926463 Eh
Sum of electronic and thermal Free Energies -404.971695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 1.2256 -0.1888 1.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4750 -56.2195 -59.0246 3.4704 -4.8583 0.8307

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