GENERAL INFO

Title: 000102712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 1
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: -483.651963798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9938 1.4744 -1.3830 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4292 -66.6608 -71.2673 -5.5167 3.2886 1.8127

JOB |

Energies

Energy Value Units
SCF Done: -483.651937078 Eh
Zero-point correction 0.268936 Eh
Thermal correction to Energy 0.282182 Eh
Thermal correction to Enthalpy 0.283126 Eh
Thermal correction to Gibbs Free Energy 0.228786 Eh
Sum of electronic and zero-point Energies -483.383001 Eh
Sum of electronic and thermal Energies -483.369755 Eh
Sum of electronic and thermal Enthalpies -483.368811 Eh
Sum of electronic and thermal Free Energies -483.423151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0362 -1.4620 1.3334 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5235 -66.5314 -71.2026 5.2167 -3.1151 1.8640

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