GENERAL INFO

Title: 000252521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.955698747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 -3.4341 1.1611 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1657 -78.7930 -77.5031 -3.0780 1.5578 1.7769

JOB |

Energies

Energy Value Units
SCF Done: -522.955672417 Eh
Zero-point correction 0.294468 Eh
Thermal correction to Energy 0.310290 Eh
Thermal correction to Enthalpy 0.311234 Eh
Thermal correction to Gibbs Free Energy 0.250123 Eh
Sum of electronic and zero-point Energies -522.661204 Eh
Sum of electronic and thermal Energies -522.645382 Eh
Sum of electronic and thermal Enthalpies -522.644438 Eh
Sum of electronic and thermal Free Energies -522.705549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 3.6335 0.1339 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2515 -79.5347 -76.5820 -3.6240 -0.7978 -0.7550

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