GENERAL INFO

Title: 000075472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -522.904020006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1816 1.3153 -1.2832 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7917 -73.6060 -78.6390 -5.6086 3.0613 -0.2003

JOB |

Energies

Energy Value Units
SCF Done: -522.904008642 Eh
Zero-point correction 0.295273 Eh
Thermal correction to Energy 0.309594 Eh
Thermal correction to Enthalpy 0.310538 Eh
Thermal correction to Gibbs Free Energy 0.256821 Eh
Sum of electronic and zero-point Energies -522.608735 Eh
Sum of electronic and thermal Energies -522.594415 Eh
Sum of electronic and thermal Enthalpies -522.593470 Eh
Sum of electronic and thermal Free Energies -522.647188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1439 1.3486 1.2827 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5167 -73.9191 -78.7030 5.7716 3.0952 0.0638

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