GENERAL INFO

Title: 000082591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52221
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: -519.559475428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2479 1.2573 2.0964 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2821 -68.0562 -72.2616 5.1748 4.3326 -3.4218

JOB |

Energies

Energy Value Units
SCF Done: -519.559475959 Eh
Zero-point correction 0.242534 Eh
Thermal correction to Energy 0.256949 Eh
Thermal correction to Enthalpy 0.257894 Eh
Thermal correction to Gibbs Free Energy 0.198668 Eh
Sum of electronic and zero-point Energies -519.316942 Eh
Sum of electronic and thermal Energies -519.302526 Eh
Sum of electronic and thermal Enthalpies -519.301582 Eh
Sum of electronic and thermal Free Energies -519.360808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -1.2990 -2.0635 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3135 -68.5794 -72.0247 -5.2030 -4.6495 -3.5294

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