GENERAL INFO

Title: 000263171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.403785770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -1.5074 -2.0486 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3236 -64.3224 -65.3628 4.3826 2.1239 -0.6510

JOB |

Energies

Energy Value Units
SCF Done: -444.403785056 Eh
Zero-point correction 0.241399 Eh
Thermal correction to Energy 0.253181 Eh
Thermal correction to Enthalpy 0.254126 Eh
Thermal correction to Gibbs Free Energy 0.202713 Eh
Sum of electronic and zero-point Energies -444.162386 Eh
Sum of electronic and thermal Energies -444.150604 Eh
Sum of electronic and thermal Enthalpies -444.149659 Eh
Sum of electronic and thermal Free Energies -444.201072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 0.8338 2.3976 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5624 -64.1991 -65.3730 -3.5073 -3.8125 -0.1820

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