GENERAL INFO

Title: 000089169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.741425610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 1.9755 0.0493 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3344 -59.0959 -59.2870 -0.9566 2.9299 -3.7630

JOB |

Energies

Energy Value Units
SCF Done: -518.741456850 Eh
Zero-point correction 0.237747 Eh
Thermal correction to Energy 0.249858 Eh
Thermal correction to Enthalpy 0.250802 Eh
Thermal correction to Gibbs Free Energy 0.198847 Eh
Sum of electronic and zero-point Energies -518.503710 Eh
Sum of electronic and thermal Energies -518.491599 Eh
Sum of electronic and thermal Enthalpies -518.490655 Eh
Sum of electronic and thermal Free Energies -518.542610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -1.1593 1.4312 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0713 -62.0934 -56.4537 -2.0029 -1.4846 2.1987

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