GENERAL INFO

Title: 000222560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.697119680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3965 -3.3647 1.4187 3.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2422 -68.9610 -70.7504 -11.2984 3.1475 -0.3420

JOB |

Energies

Energy Value Units
SCF Done: -483.697085571 Eh
Zero-point correction 0.267028 Eh
Thermal correction to Energy 0.280824 Eh
Thermal correction to Enthalpy 0.281768 Eh
Thermal correction to Gibbs Free Energy 0.228318 Eh
Sum of electronic and zero-point Energies -483.430058 Eh
Sum of electronic and thermal Energies -483.416261 Eh
Sum of electronic and thermal Enthalpies -483.415317 Eh
Sum of electronic and thermal Free Energies -483.468767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2940 -3.6452 0.5719 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6319 -69.6130 -70.9437 11.6220 -3.3467 0.2172

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