GENERAL INFO

Title: 000043394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -523.287232702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7547 2.8663 1.1466 9.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3771 -70.7466 -67.3809 -1.6772 -0.5181 -1.2656

JOB |

Energies

Energy Value Units
SCF Done: -523.287235660 Eh
Zero-point correction 0.308035 Eh
Thermal correction to Energy 0.323583 Eh
Thermal correction to Enthalpy 0.324527 Eh
Thermal correction to Gibbs Free Energy 0.266299 Eh
Sum of electronic and zero-point Energies -522.979201 Eh
Sum of electronic and thermal Energies -522.963653 Eh
Sum of electronic and thermal Enthalpies -522.962708 Eh
Sum of electronic and thermal Free Energies -523.020937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1849 2.8018 -0.1729 8.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1230 -71.7320 -67.0026 -1.9977 -0.7959 0.7252

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