GENERAL INFO

Title: 000022059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13899
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: -443.244960262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9254 3.2492 0.6588 4.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8901 -62.2454 -60.6814 -7.8162 -0.1332 -1.5755

JOB |

Energies

Energy Value Units
SCF Done: -443.244938553 Eh
Zero-point correction 0.221011 Eh
Thermal correction to Energy 0.231360 Eh
Thermal correction to Enthalpy 0.232304 Eh
Thermal correction to Gibbs Free Energy 0.185079 Eh
Sum of electronic and zero-point Energies -443.023928 Eh
Sum of electronic and thermal Energies -443.013578 Eh
Sum of electronic and thermal Enthalpies -443.012634 Eh
Sum of electronic and thermal Free Energies -443.059859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7663 3.4090 0.5242 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2774 -63.3276 -60.6244 -8.2924 0.2725 -1.2266

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