GENERAL INFO

Title: 000142892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -442.033127073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5062 -3.8712 -0.7318 4.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3251 -64.8462 -61.5957 -3.0745 -0.6361 -1.0163

JOB |

Energies

Energy Value Units
SCF Done: -442.033155766 Eh
Zero-point correction 0.196645 Eh
Thermal correction to Energy 0.207259 Eh
Thermal correction to Enthalpy 0.208203 Eh
Thermal correction to Gibbs Free Energy 0.160070 Eh
Sum of electronic and zero-point Energies -441.836511 Eh
Sum of electronic and thermal Energies -441.825897 Eh
Sum of electronic and thermal Enthalpies -441.824953 Eh
Sum of electronic and thermal Free Energies -441.873086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4412 -3.9581 0.2114 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2665 -65.6082 -61.3577 2.9880 -0.2430 0.3018

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