GENERAL INFO

Title: 000090831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -481.492274289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0784 0.4294 -2.8349 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1891 -66.7747 -62.9557 4.4208 -6.9046 0.3120

JOB |

Energies

Energy Value Units
SCF Done: -481.492234293 Eh
Zero-point correction 0.237109 Eh
Thermal correction to Energy 0.250263 Eh
Thermal correction to Enthalpy 0.251207 Eh
Thermal correction to Gibbs Free Energy 0.197824 Eh
Sum of electronic and zero-point Energies -481.255125 Eh
Sum of electronic and thermal Energies -481.241971 Eh
Sum of electronic and thermal Enthalpies -481.241027 Eh
Sum of electronic and thermal Free Energies -481.294411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1940 -1.1846 2.4685 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6371 -66.5865 -62.8781 -6.1631 5.0710 -0.9613

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