GENERAL INFO

Title: 000117672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93333
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: -520.718920578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -1.0920 1.0191 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8158 -61.9780 -67.2747 1.2166 -0.6411 0.8891

JOB |

Energies

Energy Value Units
SCF Done: -520.718791237 Eh
Zero-point correction 0.264471 Eh
Thermal correction to Energy 0.279416 Eh
Thermal correction to Enthalpy 0.280360 Eh
Thermal correction to Gibbs Free Energy 0.223334 Eh
Sum of electronic and zero-point Energies -520.454320 Eh
Sum of electronic and thermal Energies -520.439375 Eh
Sum of electronic and thermal Enthalpies -520.438431 Eh
Sum of electronic and thermal Free Energies -520.495458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6369 -0.8575 -1.2299 1.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7290 -61.7505 -67.7879 -0.6034 -1.0111 0.0507

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