GENERAL INFO

Title: 000079038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51696
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: -442.019685356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9566 -0.0005 0.0480 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7020 -56.3881 -61.2035 -0.0036 -2.1840 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -442.019697991 Eh
Zero-point correction 0.198552 Eh
Thermal correction to Energy 0.207584 Eh
Thermal correction to Enthalpy 0.208528 Eh
Thermal correction to Gibbs Free Energy 0.164792 Eh
Sum of electronic and zero-point Energies -441.821146 Eh
Sum of electronic and thermal Energies -441.812114 Eh
Sum of electronic and thermal Enthalpies -441.811170 Eh
Sum of electronic and thermal Free Energies -441.854906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9480 0.0000 0.2637 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4117 -56.3878 -61.0147 0.0000 -1.4815 -0.0002

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