GENERAL INFO

Title: 000018395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.852706018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4458 -2.5676 -0.0199 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2564 -78.0202 -75.9241 -14.8754 -0.1091 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -558.852708701 Eh
Zero-point correction 0.271444 Eh
Thermal correction to Energy 0.286867 Eh
Thermal correction to Enthalpy 0.287811 Eh
Thermal correction to Gibbs Free Energy 0.227565 Eh
Sum of electronic and zero-point Energies -558.581265 Eh
Sum of electronic and thermal Energies -558.565842 Eh
Sum of electronic and thermal Enthalpies -558.564898 Eh
Sum of electronic and thermal Free Energies -558.625144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 -2.5734 0.0018 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9156 -78.4575 -75.9238 -14.9099 0.0141 -0.0046

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