GENERAL INFO

Title: 000018855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.705009350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 0.1704 0.7695 0.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4120 -64.7419 -67.6805 0.3030 -0.3413 0.1636

JOB |

Energies

Energy Value Units
SCF Done: -409.705021270 Eh
Zero-point correction 0.285114 Eh
Thermal correction to Energy 0.299098 Eh
Thermal correction to Enthalpy 0.300043 Eh
Thermal correction to Gibbs Free Energy 0.243302 Eh
Sum of electronic and zero-point Energies -409.419907 Eh
Sum of electronic and thermal Energies -409.405923 Eh
Sum of electronic and thermal Enthalpies -409.404979 Eh
Sum of electronic and thermal Free Energies -409.461719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 0.2025 0.7619 0.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4084 -64.7233 -67.7349 0.2909 -0.3314 0.0522

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