GENERAL INFO

Title: 000125626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -519.510660288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 0.6674 -0.9871 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9892 -67.9538 -67.9290 -2.9005 0.6914 -2.6367

JOB |

Energies

Energy Value Units
SCF Done: -519.510699645 Eh
Zero-point correction 0.242044 Eh
Thermal correction to Energy 0.255247 Eh
Thermal correction to Enthalpy 0.256191 Eh
Thermal correction to Gibbs Free Energy 0.204195 Eh
Sum of electronic and zero-point Energies -519.268656 Eh
Sum of electronic and thermal Energies -519.255453 Eh
Sum of electronic and thermal Enthalpies -519.254508 Eh
Sum of electronic and thermal Free Energies -519.306505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3066 0.4643 1.0961 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9302 -69.0425 -66.8664 2.6821 1.2615 2.4093

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