GENERAL INFO

Title: 000041711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 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: -448.965027167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7236 -1.0396 -0.2917 1.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3808 -74.3704 -70.9719 -1.4296 1.3313 1.3933

JOB |

Energies

Energy Value Units
SCF Done: -448.965020798 Eh
Zero-point correction 0.313409 Eh
Thermal correction to Energy 0.328370 Eh
Thermal correction to Enthalpy 0.329315 Eh
Thermal correction to Gibbs Free Energy 0.272641 Eh
Sum of electronic and zero-point Energies -448.651611 Eh
Sum of electronic and thermal Energies -448.636650 Eh
Sum of electronic and thermal Enthalpies -448.635706 Eh
Sum of electronic and thermal Free Energies -448.692380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6576 1.0911 0.2529 1.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3757 -74.2335 -71.0505 1.3629 -1.2487 1.6350

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