GENERAL INFO

Title: 000022442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.286098184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8929 4.7349 0.7175 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3610 -68.7998 -67.8676 -10.5712 -2.3236 -1.5382

JOB |

Energies

Energy Value Units
SCF Done: -518.286122494 Eh
Zero-point correction 0.219826 Eh
Thermal correction to Energy 0.233237 Eh
Thermal correction to Enthalpy 0.234181 Eh
Thermal correction to Gibbs Free Energy 0.178192 Eh
Sum of electronic and zero-point Energies -518.066296 Eh
Sum of electronic and thermal Energies -518.052885 Eh
Sum of electronic and thermal Enthalpies -518.051941 Eh
Sum of electronic and thermal Free Energies -518.107931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 4.8593 0.3739 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8639 -70.3366 -67.4766 -11.6335 -1.3706 -0.6319

Report data Creative Commons License
This HTML file Creative Commons License