GENERAL INFO

Title: 000041717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27222
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: -448.974188038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2760 1.1053 -0.4708 1.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1937 -70.6345 -74.6563 2.4595 -1.5919 1.1254

JOB |

Energies

Energy Value Units
SCF Done: -448.974075434 Eh
Zero-point correction 0.312949 Eh
Thermal correction to Energy 0.328317 Eh
Thermal correction to Enthalpy 0.329261 Eh
Thermal correction to Gibbs Free Energy 0.270404 Eh
Sum of electronic and zero-point Energies -448.661126 Eh
Sum of electronic and thermal Energies -448.645758 Eh
Sum of electronic and thermal Enthalpies -448.644814 Eh
Sum of electronic and thermal Free Energies -448.703671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 1.1251 -0.4749 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6806 -71.1278 -74.7076 2.6671 -1.4759 1.3102

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