GENERAL INFO

Title: 000187784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.381651167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.0503 -2.1533 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7019 -70.4667 -69.6909 4.2385 -0.3214 -0.0638

JOB |

Energies

Energy Value Units
SCF Done: -518.381655196 Eh
Zero-point correction 0.224990 Eh
Thermal correction to Energy 0.236692 Eh
Thermal correction to Enthalpy 0.237636 Eh
Thermal correction to Gibbs Free Energy 0.186182 Eh
Sum of electronic and zero-point Energies -518.156665 Eh
Sum of electronic and thermal Energies -518.144963 Eh
Sum of electronic and thermal Enthalpies -518.144019 Eh
Sum of electronic and thermal Free Energies -518.195473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1551 0.0258 -2.1540 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7877 -70.4015 -70.0644 4.3400 0.4161 0.1193

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