GENERAL INFO

Title: 000151189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94549
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: -444.438927062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1405 -4.1073 0.7606 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7705 -67.0526 -63.1654 -7.4109 2.6872 1.1399

JOB |

Energies

Energy Value Units
SCF Done: -444.438929510 Eh
Zero-point correction 0.239328 Eh
Thermal correction to Energy 0.252594 Eh
Thermal correction to Enthalpy 0.253538 Eh
Thermal correction to Gibbs Free Energy 0.198398 Eh
Sum of electronic and zero-point Energies -444.199602 Eh
Sum of electronic and thermal Energies -444.186336 Eh
Sum of electronic and thermal Enthalpies -444.185391 Eh
Sum of electronic and thermal Free Energies -444.240531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2440 4.1131 0.7007 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3451 -67.8255 -63.2042 -7.4893 -2.5539 -1.3131

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