GENERAL INFO

Title: 000239248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.953788886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 -2.6038 -2.4598 3.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2071 -78.8478 -76.6991 -1.2644 -2.1584 -1.6319

JOB |

Energies

Energy Value Units
SCF Done: -522.953746377 Eh
Zero-point correction 0.295537 Eh
Thermal correction to Energy 0.311371 Eh
Thermal correction to Enthalpy 0.312315 Eh
Thermal correction to Gibbs Free Energy 0.249940 Eh
Sum of electronic and zero-point Energies -522.658210 Eh
Sum of electronic and thermal Energies -522.642375 Eh
Sum of electronic and thermal Enthalpies -522.641431 Eh
Sum of electronic and thermal Free Energies -522.703806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6482 3.1471 1.6971 3.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1708 -79.9633 -75.6606 1.6478 1.8801 -0.6828

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