GENERAL INFO

Title: 000096696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -520.722446726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5237 -1.8026 -0.2167 1.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8011 -77.4675 -67.1232 -0.9837 -1.0911 -9.6040

JOB |

Energies

Energy Value Units
SCF Done: -520.722442587 Eh
Zero-point correction 0.265165 Eh
Thermal correction to Energy 0.280024 Eh
Thermal correction to Enthalpy 0.280968 Eh
Thermal correction to Gibbs Free Energy 0.222444 Eh
Sum of electronic and zero-point Energies -520.457277 Eh
Sum of electronic and thermal Energies -520.442419 Eh
Sum of electronic and thermal Enthalpies -520.441475 Eh
Sum of electronic and thermal Free Energies -520.499998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 1.6750 -0.3954 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6941 -75.3171 -69.4481 0.1811 -0.2729 10.6307

Report data Creative Commons License
This HTML file Creative Commons License