GENERAL INFO

Title: 000280256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.546847835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0001 -5.9181 -0.5539 7.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2331 -86.6866 -74.5999 5.6684 1.0542 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -520.546837819 Eh
Zero-point correction 0.251820 Eh
Thermal correction to Energy 0.265120 Eh
Thermal correction to Enthalpy 0.266064 Eh
Thermal correction to Gibbs Free Energy 0.212841 Eh
Sum of electronic and zero-point Energies -520.295017 Eh
Sum of electronic and thermal Energies -520.281718 Eh
Sum of electronic and thermal Enthalpies -520.280774 Eh
Sum of electronic and thermal Free Energies -520.333997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9288 -5.9689 -0.5180 7.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3401 -87.6150 -74.5949 5.8623 0.8613 0.1857

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