GENERAL INFO

Title: 000249728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153116
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: -367.111219835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 -2.4510 -0.7400 2.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4745 -51.5883 -51.4697 -3.8345 0.2480 2.1073

JOB |

Energies

Energy Value Units
SCF Done: -367.111224570 Eh
Zero-point correction 0.205339 Eh
Thermal correction to Energy 0.216410 Eh
Thermal correction to Enthalpy 0.217354 Eh
Thermal correction to Gibbs Free Energy 0.169708 Eh
Sum of electronic and zero-point Energies -366.905885 Eh
Sum of electronic and thermal Energies -366.894815 Eh
Sum of electronic and thermal Enthalpies -366.893870 Eh
Sum of electronic and thermal Free Energies -366.941516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3576 2.4610 -0.7823 2.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4618 -51.9210 -51.4292 -3.9792 -0.1093 -2.0293

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