GENERAL INFO

Title: 000181100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1
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: -444.452688358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0424 1.2413 3.5765 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8083 -62.7621 -63.0042 -1.9217 -6.1230 -6.6876

JOB |

Energies

Energy Value Units
SCF Done: -444.452648079 Eh
Zero-point correction 0.239345 Eh
Thermal correction to Energy 0.252383 Eh
Thermal correction to Enthalpy 0.253327 Eh
Thermal correction to Gibbs Free Energy 0.199569 Eh
Sum of electronic and zero-point Energies -444.213303 Eh
Sum of electronic and thermal Energies -444.200265 Eh
Sum of electronic and thermal Enthalpies -444.199321 Eh
Sum of electronic and thermal Free Energies -444.253079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9721 -0.9802 -3.6760 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7056 -61.8263 -64.3337 1.7208 6.1438 -7.0358

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