GENERAL INFO

Title: 000225570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134512
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: -405.163579743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 1.2490 0.1874 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0752 -57.1279 -55.7097 -4.7827 -4.9669 -0.9129

JOB |

Energies

Energy Value Units
SCF Done: -405.163568212 Eh
Zero-point correction 0.214754 Eh
Thermal correction to Energy 0.224464 Eh
Thermal correction to Enthalpy 0.225408 Eh
Thermal correction to Gibbs Free Energy 0.180538 Eh
Sum of electronic and zero-point Energies -404.948814 Eh
Sum of electronic and thermal Energies -404.939104 Eh
Sum of electronic and thermal Enthalpies -404.938160 Eh
Sum of electronic and thermal Free Energies -404.983030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 1.2513 -0.2095 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7160 -57.1749 -55.9819 4.7364 -5.0046 1.0576

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