GENERAL INFO

Title: 000077447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48030
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: -443.214983512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 -0.3227 1.3147 3.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1150 -58.2062 -61.2795 2.2005 -2.2969 0.3228

JOB |

Energies

Energy Value Units
SCF Done: -443.214983847 Eh
Zero-point correction 0.215945 Eh
Thermal correction to Energy 0.228337 Eh
Thermal correction to Enthalpy 0.229281 Eh
Thermal correction to Gibbs Free Energy 0.177362 Eh
Sum of electronic and zero-point Energies -442.999039 Eh
Sum of electronic and thermal Energies -442.986647 Eh
Sum of electronic and thermal Enthalpies -442.985703 Eh
Sum of electronic and thermal Free Energies -443.037622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7848 0.2933 -1.2366 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3696 -57.8162 -61.2166 -0.3782 -2.1763 0.1531

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