GENERAL INFO

Title: 000226834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO
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: -367.112533122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 1.1572 0.5184 1.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8943 -57.7058 -47.0750 1.0661 -1.8539 -3.1846

JOB |

Energies

Energy Value Units
SCF Done: -367.112478809 Eh
Zero-point correction 0.204747 Eh
Thermal correction to Energy 0.215775 Eh
Thermal correction to Enthalpy 0.216719 Eh
Thermal correction to Gibbs Free Energy 0.169666 Eh
Sum of electronic and zero-point Energies -366.907731 Eh
Sum of electronic and thermal Energies -366.896704 Eh
Sum of electronic and thermal Enthalpies -366.895760 Eh
Sum of electronic and thermal Free Energies -366.942813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2181 -1.1186 0.6480 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9762 -56.7051 -47.9752 1.4607 1.6410 4.3688

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