GENERAL INFO

Title: 000141311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.202489240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2413 -0.7093 1.2973 1.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2182 -58.8698 -58.2527 -0.5820 -4.2226 1.8526

JOB |

Energies

Energy Value Units
SCF Done: -443.202476067 Eh
Zero-point correction 0.222197 Eh
Thermal correction to Energy 0.231585 Eh
Thermal correction to Enthalpy 0.232529 Eh
Thermal correction to Gibbs Free Energy 0.188194 Eh
Sum of electronic and zero-point Energies -442.980280 Eh
Sum of electronic and thermal Energies -442.970891 Eh
Sum of electronic and thermal Enthalpies -442.969947 Eh
Sum of electronic and thermal Free Energies -443.014282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2231 0.5378 -1.3803 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0303 -58.4190 -58.9025 1.3270 4.3397 1.8213

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