GENERAL INFO

Title: 000136680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69403
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: -442.048532576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9350 6.7230 0.3651 6.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6045 -64.4970 -62.1591 11.8383 -1.0850 -0.6855

JOB |

Energies

Energy Value Units
SCF Done: -442.048549845 Eh
Zero-point correction 0.196240 Eh
Thermal correction to Energy 0.206678 Eh
Thermal correction to Enthalpy 0.207622 Eh
Thermal correction to Gibbs Free Energy 0.161513 Eh
Sum of electronic and zero-point Energies -441.852310 Eh
Sum of electronic and thermal Energies -441.841872 Eh
Sum of electronic and thermal Enthalpies -441.840928 Eh
Sum of electronic and thermal Free Energies -441.887037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 -6.7752 -0.3723 6.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7980 -67.0221 -62.1881 -11.5687 0.9568 -0.3160

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