GENERAL INFO

Title: 000022938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.705117781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1476 -0.0011 -0.0225 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3527 -69.6240 -75.6759 -0.0123 2.1642 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -521.705118305 Eh
Zero-point correction 0.279184 Eh
Thermal correction to Energy 0.290666 Eh
Thermal correction to Enthalpy 0.291610 Eh
Thermal correction to Gibbs Free Energy 0.241083 Eh
Sum of electronic and zero-point Energies -521.425934 Eh
Sum of electronic and thermal Energies -521.414453 Eh
Sum of electronic and thermal Enthalpies -521.413509 Eh
Sum of electronic and thermal Free Energies -521.464036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1477 0.0011 -0.0159 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3442 -69.6240 -75.6894 -0.0116 -2.1876 -0.0067

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