GENERAL INFO

Title: 000067327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41350
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: -520.718573428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5568 -1.8223 -0.3348 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5674 -68.3888 -70.3347 -9.9563 -4.9457 0.8131

JOB |

Energies

Energy Value Units
SCF Done: -520.718567067 Eh
Zero-point correction 0.265804 Eh
Thermal correction to Energy 0.280417 Eh
Thermal correction to Enthalpy 0.281361 Eh
Thermal correction to Gibbs Free Energy 0.222366 Eh
Sum of electronic and zero-point Energies -520.452763 Eh
Sum of electronic and thermal Energies -520.438150 Eh
Sum of electronic and thermal Enthalpies -520.437206 Eh
Sum of electronic and thermal Free Energies -520.496201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6057 -1.7510 0.3375 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2318 -67.9677 -70.1217 9.5948 -4.7926 -1.2332

Report data Creative Commons License
This HTML file Creative Commons License