GENERAL INFO

Title: 000226110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134120
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: -367.090997296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5491 -0.2523 1.2231 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9636 -53.1374 -50.8663 -1.2838 3.6588 5.2905

JOB |

Energies

Energy Value Units
SCF Done: -367.091009701 Eh
Zero-point correction 0.205068 Eh
Thermal correction to Energy 0.215994 Eh
Thermal correction to Enthalpy 0.216938 Eh
Thermal correction to Gibbs Free Energy 0.168542 Eh
Sum of electronic and zero-point Energies -366.885941 Eh
Sum of electronic and thermal Energies -366.875016 Eh
Sum of electronic and thermal Enthalpies -366.874072 Eh
Sum of electronic and thermal Free Energies -366.922467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4839 -0.3210 -1.2862 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5672 -53.8386 -50.4630 1.2706 3.6474 -5.0958

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