GENERAL INFO

Title: 000066085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39670
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: -519.581731008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5496 -0.4340 -0.0223 0.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0363 -73.5736 -65.4753 -12.4234 0.0987 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -519.581729795 Eh
Zero-point correction 0.244406 Eh
Thermal correction to Energy 0.258515 Eh
Thermal correction to Enthalpy 0.259460 Eh
Thermal correction to Gibbs Free Energy 0.201362 Eh
Sum of electronic and zero-point Energies -519.337324 Eh
Sum of electronic and thermal Energies -519.323214 Eh
Sum of electronic and thermal Enthalpies -519.322270 Eh
Sum of electronic and thermal Free Energies -519.380368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5550 -0.4270 -0.0229 0.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6365 -73.8907 -65.4755 -12.5190 0.0803 -0.0557

Report data Creative Commons License
This HTML file Creative Commons License